Canonical Smiles : CC1C2CCC3=C(C2(CCC1O)C)CCC4(C3CCC4C(C)CCC=C(C)C)C
Inchi Key : FOUJWBXBKVVHCJ-YIJYGBTNSA-N
IUPAC : (3S,4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Pubchem ID : 22212495
Smiles : CC(C)=CCCC(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O)C(C)C1CC3
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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 : 8
TPSA : 20.23
logS : -6.738
logP: 7.225
logD7.4 : 5.814
ABSORPTION
Caco-2 Permeability : -4.782
MDCK Permeability : 0.00000891112
Pgp-inhibitor : 0.75
Pgp-substrate : 0
HIA : 0.007
F20% : 0.742
F30% : 0.872
DISTRIBUTION
PPB : 0.96964
VD : 4.25
BBB Penetration : 0.476
Fu : 0.0121074
METABOLISM
CYP 1A2 inhibitor : 0.071
CYP 1A2 substrate : 0.463
CYP 2C19 inhibitor : 0.067
CYP 2C19 substrate : 0.945
CYP 2C9 inhibitor : 0.112
CYP 2C9 substrate : 0.657
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.857
CYP 3A4 inhibitor : 0.181
CYP 3A4 substrate : 0.546
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MEDICINAL CHEMISTRY
QED : 0.481
SAscore : 4.612
Fsp : 0.857
MCE-18 : 69.577
NPscore : 3.413
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 : 0.056
H-HT : 0.216
DILI : 0.249
AMES Toxicity : 0.027
Rat Oral Acute Toxicity : 0.103
FDAMDD : 0.551
Skin Sensitization : 0.087
Carcinogencity : 0.031
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.594
Bioconcentration Factor : 3.045
IGC50 : 5.058
LC50FM : 6.249
LC50DM : 6.456
NR-AR : 0.011
NR-AR-LBD: 0.007
NR-AhR : 0
NR-Aromatase : 0.032
NR-ER : 0.288
NR-ER-LBD : 0.899
NR-PPAR-gamma : 0.01
SR-ARE : 0.095
SR-ATAD5 : 0.002
SR-HSE : 0.263
SR-MMP : 0.751
SR-p53 : 0.012
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 : 20.604
t1/2 : 0.01
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