Emetine, 2'-(2-hydroxy-3-(4-methyl-1-piperazinyl)propyl)-, tetrahydrochloride

CAS Number: 26988-02-3

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CC[C@@H]1[C@@H](C[C@H]2N(CC(CN3CCN(C)CC3)O)CCc(cc3OC)c2cc3OC)C[C@@H](c(c(CC2)c3)cc(OC)c3OC)N2C1.Cl.Cl.Cl.Cl

Molecule Information

Mutagenic: none Tumorigenic: high Irritant: high

Formula

HCl.HCl.HCl.HCl.C37H56N4O5

Molecular Weight

636.875

Drug-likeness

9.2444

CAS

26988-02-3

InChI key

LOLFMTWOSKPZSJ-QAQBBLEVSA-N

SMILES

CC[C@@H]1[C@@H](C[C@H]2N(CC(CN3CCN(C)CC3)O)CCc(cc3OC)c2cc3OC)C[C@@H](c(c(CC2)c3)cc(OC)c3OC)N2C1.Cl.Cl.Cl.Cl

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

high

Handling Watch

Irritant: high | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	26988-02-3
Molecule Name	Emetine, 2'-(2-hydroxy-3-(4-methyl-1-piperazinyl)propyl)-, tetrahydrochloride
Molecular Formula	HCl.HCl.HCl.HCl.C37H56N4O5
SMILES	CC[C@@H]1[C@@H](C[C@H]2N(CC(CN3CCN(C)CC3)O)CCc(cc3OC)c2cc3OC)C[C@@H](c(c(CC2)c3)cc(OC)c3OC)N2C1.Cl.Cl.Cl.Cl
InChI	InChI=1S/C37H56N4O5.4ClH/c1-7-25-22-40-10-8-26-18-34(43-3)36(45-5)20-30(26)32(40)16-28(25)17-33-31-21-37(46-6)35(44-4)19-27(31)9-11-41(33)24-29(42)23-39-14-12-38(2)13-15-39;;;;/h18-21,25,28-29,32-33,42H,7-17,22-24H2,1-6H3;4*1H/t25-,28+,29?,32+,33-;;;;/m1.
InChI Key	LOLFMTWOSKPZSJ-QAQBBLEVSA-N
CanonicalSyTyLFy	6075c79ea24be935
TotalMolweight	782.718
Molecular Weight	636.875
MonoisotopicMass	636.425071
CLogP	4.3732
CLogS	-2.567
H Acceptors	9
H Donors	1
TotalSurfaceArea	495.27
Relative PSA	0.13589
PolarSurfaceArea	70.11
Drug-likeness	9.2444
Mutagenic	none
Tumorigenic	high
Reproductive Effective	none
Irritant	high
Shape Index	0.43478
Molecula Flexibility	0.37498
Molecular Complexity	0.97097
Fragments	5
Non HAtoms	46
NonCHAtoms	9
Electronegative Atoms	9
StereoCenters	5
Rotatable Bond	11
Rings Closures	6
Small Rings	6
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	34
Symmetricatoms	2
Amines	4
AlkylAmines	4
BasicNitrogens	4
StereoCon	unknown chirality

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100-25-4	none	none	none	C6H4N2O4	168.108	-7.74	ChemrytIQ
100021-82-7	none	none	none	H3O4P.C18H38N2O	298.513	-22.282	ChemrytIQ
017257-81-7	none	none	none	C6H10O2	114.143	0.9106	ChemrytIQ
100-83-4	high	none	low	C7H6O2	122.123	-4.1407	ChemrytIQ
100-16-3	low	high	none	C6H7N3O2	153.141	-9.8627	ChemrytIQ
100013-07-8	none	none	none	C18H32B.Li	259.263	-11.013	ChemrytIQ
100-82-3	none	none	none	C7H8NF	125.146	-3.4112	ChemrytIQ
1000017-92-4	none	none	none	C6H4NBr2Cl	285.366	-3.6	ChemrytIQ
100004-93-1	none	high	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
1000068-65-4	none	none	none	C13H15NO4BF	279.074	-46.077	ChemrytIQ
100010-21-7	none	none	none	C14H21NO	219.327	-4.2999	ChemrytIQ
100007-87-2	none	none	none	C16H9N2OBr	325.164	0.88714	ChemrytIQ
10-31-2001	none	none	none	C21H28NO6P	421.428	-10.542	ChemrytIQ
1000018-07-4	none	none	none	C14H13N3O	239.277	1.9531	ChemrytIQ
1000-46-0	none	none	none	C7H18Ge	174.83	-4.6976	ChemrytIQ
1000339-52-5	none	none	none	C7H3N2O2F	166.111	-12.761	ChemrytIQ
100-70-9	none	none	none	C6H4N2	104.112	-6.0498	ChemrytIQ
1000339-36-5	none	none	none	C16H19NO3S	305.397	-3.4866	ChemrytIQ
100005-12-7	none	none	low	C11H10NCl	191.66	2.2675	ChemrytIQ
1000000-13-4	high	high	high	C21H28O12	472.441	-0.17986	ChemrytIQ
1000018-48-3	none	none	none	C12H15NO4S	269.32	1.5148	ChemrytIQ
100-05-0	none	none	none	Cl.C6H4N3O2	150.117	-9.1371	ChemrytIQ
1000-57-3	high	none	low	C6H16SSn	238.969	-7.4261	ChemrytIQ
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1000269-66-8	none	none	none	C12H20N4	220.319	0.5423	ChemrytIQ
100-41-4	high	high	high	C8H10	106.167	-2.68	ChemrytIQ
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100-93-6	high	high	high	C19H18N2O2S	338.43	-12.848	ChemrytIQ
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100-55-0	none	none	none	C6H7NO	109.128	-1.9045	ChemrytIQ
100005-01-4	none	none	high	C8H21BrSSi2	285.397	-52.815	ChemrytIQ
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100-58-3	none	none	none	Br.C6H5Mg	101.411	-2.3575	ChemrytIQ
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100-47-0	high	none	high	C7H5N	103.124	-6.0498	ChemrytIQ
10003-94-8	none	none	none	C9H16N2O18P4	564.118	-31.509	ChemrytIQ
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1000018-56-3	none	none	none	C7H4N3O2Br	242.032	-0.39052	ChemrytIQ
1000339-30-9	none	none	none	C8H10N3Cl	183.641	2.1	ChemrytIQ
100-12-9	none	none	none	C8H9NO2	151.164	-7.7443	ChemrytIQ
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