Canonical Smiles : Cc1[C@@H]2Ccc3[C@@H]4Cc[C@@H]([C@]4(Cc=C3[C@]2(Cc[C@@H]1O)C)C)[C@H](C)Ccc=C(C)C
Inchi Key : Oclltklanrewlg-Sdwbxbeqsa-N
IUPAC : (3S,5S,10S,13R,14S,17R)-4,10,13-Trimethyl-17-[(2R)-6-Methylhept-5-En-2-Yl]-2,3,4,5,6,7,8,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Ol
Pubchem ID : 157009887
Smiles : CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3CC[C@H]4C(C)[C@@H](O)CC[C@]4(C)C3=CC[C@@]21C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 398.35
Volume : 462.136
Density : 0.862
nHA : 1
nHD : 1
nRot : 4
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 21
Flexibility : 0.19
Stereo Centers : 9
TPSA : 20.23
logS : -6.895
logP: 8.224
logD7.4 : 6.288
ABSORPTION
Caco-2 Permeability : -4.661
MDCK Permeability : 0.0000108022
Pgp-inhibitor : 0.838
Pgp-substrate : 0.002
HIA : 0.006
F20% : 0.987
F30% : 0.634
DISTRIBUTION
PPB : 0.96075
VD : 3.645
BBB Penetration : 0.223
Fu : 0.015586
METABOLISM
CYP 1A2 inhibitor : 0.163
CYP 1A2 substrate : 0.454
CYP 2C19 inhibitor : 0.104
CYP 2C19 substrate : 0.938
CYP 2C9 inhibitor : 0.217
CYP 2C9 substrate : 0.294
CYP 2D6 inhibitor : 0.079
CYP 2D6 substrate : 0.402
CYP 3A4 inhibitor : 0.683
CYP 3A4 substrate : 0.723
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MEDICINAL CHEMISTRY
QED : 0.484
SAscore : 4.661
Fsp : 0.857
MCE-18 : 69.577
NPscore : 3.285
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.879
H-HT : 0.321
DILI : 0.468
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.187
FDAMDD : 0.096
Skin Sensitization : 0.864
Carcinogencity : 0.154
Eye Corrosion : 0.034
Eye Irritation : 0.094
Respiratory Toxicity : 0.889
Bioconcentration Factor : 3.047
IGC50 : 4.641
LC50FM : 6.321
LC50DM : 6.38
NR-AR : 0.177
NR-AR-LBD: 0.149
NR-AhR : 0
NR-Aromatase : 0.086
NR-ER : 0.139
NR-ER-LBD : 0.778
NR-PPAR-gamma : 0.004
SR-ARE : 0.118
SR-ATAD5 : 0.015
SR-HSE : 0.159
SR-MMP : 0.807
SR-p53 : 0.142
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 16.489
t1/2 : 0.013
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