Canonical Smiles : CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
Inchi Key : QQIOPZFVTIHASB-IMUDCKKOSA-N
IUPAC : (8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Pubchem ID : 11988279
Smiles : CC(C)C(C)CCC(C)C1CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 398.35
Volume : 462.136
Density : 0.862
nHA : 1
nHD : 0
nRot : 5
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 21
Flexibility : 0.238
Stereo Centers : 8
TPSA : 17.07
logS : -6.879
logP: 7.277
logD7.4 : 6.351
ABSORPTION
Caco-2 Permeability : -4.82
MDCK Permeability : 0.00000730756
Pgp-inhibitor : 0.619
Pgp-substrate : 0
HIA : 0.004
F20% : 0.454
F30% : 0.925
DISTRIBUTION
PPB : 0.988364
VD : 1.726
BBB Penetration : 0.982
Fu : 0.0178811
METABOLISM
CYP 1A2 inhibitor : 0.058
CYP 1A2 substrate : 0.513
CYP 2C19 inhibitor : 0.096
CYP 2C19 substrate : 0.956
CYP 2C9 inhibitor : 0.108
CYP 2C9 substrate : 0.367
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.444
CYP 3A4 inhibitor : 0.224
CYP 3A4 substrate : 0.783
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MEDICINAL CHEMISTRY
QED : 0.431
SAscore : 4.376
Fsp : 0.893
MCE-18 : 68.264
NPscore : 2.584
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 : 0.057
H-HT : 0.298
DILI : 0.815
AMES Toxicity : 0.027
Rat Oral Acute Toxicity : 0.04
FDAMDD : 0.491
Skin Sensitization : 0.123
Carcinogencity : 0.08
Eye Corrosion : 0.003
Eye Irritation : 0.013
Respiratory Toxicity : 0.957
Bioconcentration Factor : 2.958
IGC50 : 4.893
LC50FM : 5.086
LC50DM : 5.54
NR-AR : 0.002
NR-AR-LBD: 0.005
NR-AhR : 0
NR-Aromatase : 0.024
NR-ER : 0.197
NR-ER-LBD : 0.897
NR-PPAR-gamma : 0.413
SR-ARE : 0.106
SR-ATAD5 : 0.001
SR-HSE : 0.064
SR-MMP : 0.825
SR-p53 : 0.019
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 17.109
t1/2 : 0.041
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