Canonical Smiles : Cc(=O)C1Ccc2C1(Ccc3C2Ccc4C3(Ccc(C4)(C)O)C)C
Inchi Key : Pgtvwklggcqmbr-Flbatmfcsa-N
IUPAC : 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-Hydroxy-3,10,13-Trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-17-Yl]Ethanone
Pubchem ID : 6918305
Smiles : CC(=O)C1CCC2C3CCC4CC(C)(O)CCC4(C)C3CCC12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 332.27
Volume : 369.786
Density : 0.899
nHA : 2
nHD : 1
nRot : 1
nRing : 4
Max Ring : 17
nHet: 2
fChar : 0
nRig : 21
Flexibility : 0.048
Stereo Centers : 8
TPSA : 37.3
logS : -5.335
logP: 4.303
logD7.4 : 4.12
ABSORPTION
Caco-2 Permeability : -4.803
MDCK Permeability : 0.0000203061
Pgp-inhibitor : 0.411
Pgp-substrate : 0
HIA : 0.006
F20% : 0.007
F30% : 0.754
DISTRIBUTION
PPB : 0.957769
VD : 1.44
BBB Penetration : 0.936
Fu : 0.0291072
METABOLISM
CYP 1A2 inhibitor : 0.094
CYP 1A2 substrate : 0.694
CYP 2C19 inhibitor : 0.096
CYP 2C19 substrate : 0.937
CYP 2C9 inhibitor : 0.245
CYP 2C9 substrate : 0.454
CYP 2D6 inhibitor : 0.018
CYP 2D6 substrate : 0.887
CYP 3A4 inhibitor : 0.268
CYP 3A4 substrate : 0.32
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MEDICINAL CHEMISTRY
QED : 0.735
SAscore : 4.279
Fsp : 0.955
MCE-18 : 75.349
NPscore : 2.192
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.019
H-HT : 0.325
DILI : 0.384
AMES Toxicity : 0.017
Rat Oral Acute Toxicity : 0.058
FDAMDD : 0.793
Skin Sensitization : 0.713
Carcinogencity : 0.022
Eye Corrosion : 0.015
Eye Irritation : 0.02
Respiratory Toxicity : 0.442
Bioconcentration Factor : 2.698
IGC50 : 4.801
LC50FM : 4.756
LC50DM : 5.486
NR-AR : 0.016
NR-AR-LBD: 0.01
NR-AhR : 0
NR-Aromatase : 0.024
NR-ER : 0.502
NR-ER-LBD : 0.88
NR-PPAR-gamma : 0.006
SR-ARE : 0.073
SR-ATAD5 : 0.005
SR-HSE : 0.032
SR-MMP : 0.763
SR-p53 : 0.026
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 22.894
t1/2 : 0.119
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