Canonical Smiles : CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
Inchi Key : INDVLXYUCBVVKW-USKFMSNWSA-N
IUPAC : (3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Pubchem ID : 23724573
Smiles : CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 398.35
Volume : 462.136
Density : 0.862
nHA : 1
nHD : 1
nRot : 5
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 21
Flexibility : 0.238
Stereo Centers : 8
TPSA : 20.23
logS : -6.834
logP: 6.877
logD7.4 : 5.796
ABSORPTION
Caco-2 Permeability : -4.702
MDCK Permeability : 0.0000103043
Pgp-inhibitor : 0.617
Pgp-substrate : 0
HIA : 0.003
F20% : 0.386
F30% : 0.039
DISTRIBUTION
PPB : 0.986592
VD : 1.442
BBB Penetration : 0.911
Fu : 0.0194572
METABOLISM
CYP 1A2 inhibitor : 0.064
CYP 1A2 substrate : 0.562
CYP 2C19 inhibitor : 0.074
CYP 2C19 substrate : 0.95
CYP 2C9 inhibitor : 0.131
CYP 2C9 substrate : 0.384
CYP 2D6 inhibitor : 0.02
CYP 2D6 substrate : 0.863
CYP 3A4 inhibitor : 0.224
CYP 3A4 substrate : 0.632
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MEDICINAL CHEMISTRY
QED : 0.474
SAscore : 4.378
Fsp : 0.857
MCE-18 : 69.577
NPscore : 2.969
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 : 0.018
H-HT : 0.173
DILI : 0.343
AMES Toxicity : 0.03
Rat Oral Acute Toxicity : 0.06
FDAMDD : 0.659
Skin Sensitization : 0.038
Carcinogencity : 0.126
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.302
Bioconcentration Factor : 3.248
IGC50 : 4.851
LC50FM : 5.346
LC50DM : 5.899
NR-AR : 0.007
NR-AR-LBD: 0.005
NR-AhR : 0
NR-Aromatase : 0.017
NR-ER : 0.347
NR-ER-LBD : 0.928
NR-PPAR-gamma : 0.016
SR-ARE : 0.215
SR-ATAD5 : 0.002
SR-HSE : 0.053
SR-MMP : 0.889
SR-p53 : 0.029
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 : 13.4
t1/2 : 0.017
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