1-(2-Dimethylaminoethyl)-3,6,7-trimethoxyphenanthren-4-ol

CAS Number: 100009-99-2
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CN(C)CCc(c1ccc(cc(c(OC)c2)OC)c2c11)cc(OC)c1O
Molecule Information
Mutagenic: low Tumorigenic: high Irritant: none
Formula
C21H25NO4
Molecular Weight
355.433
Drug-likeness
2.9337
CAS
100009-99-2
InChI key
HVZVJBZDWBORKU-UHFFFAOYSA-N
SMILES
CN(C)CCc(c1ccc(cc(c(OC)c2)OC)c2c11)cc(OC)c1O
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
low
Tumorigenic
high
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 100009-99-2
Molecule Name 1-(2-Dimethylaminoethyl)-3,6,7-trimethoxyphenanthren-4-ol
Molecular Formula C21H25NO4
SMILES CN(C)CCc(c1ccc(cc(c(OC)c2)OC)c2c11)cc(OC)c1O
InChI InChI=1S/C21H25NO4/c1-22(2)9-8-14-11-19(26-5)21(23)20-15(14)7-6-13-10-17(24-3)18(25-4)12-16(13)20/h6-7,10-12,23H,8-9H2,1-5H3
InChI Key HVZVJBZDWBORKU-UHFFFAOYSA-N
CanonicalSyTyLFy 9f4cff9e88aea30f
TotalMolweight 355.433
Molecular Weight 355.433
MonoisotopicMass 355.178359
CLogP 3.5457
CLogS -4.212
H Acceptors 5
H Donors 1
TotalSurfaceArea 277.93
Relative PSA 0.16785
PolarSurfaceArea 51.16
Drug-likeness 2.9337
Mutagenic low
Tumorigenic high
Reproductive Effective none
Irritant none
Shape Index 0.5
Molecula Flexibility 0.23997
Molecular Complexity 0.88286
Fragments 1
Non HAtoms 26
NonCHAtoms 5
Electronegative Atoms 5
Rotatable Bond 6
Rings Closures 3
Small Rings 3
Aromatic Rings 3
Aromatic Atoms 14
Sp3Atoms 12
Symmetricatoms 1
Amines 1
AlkylAmines 1
BasicNitrogens 1

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