Canonical Smiles : CC1C2CCC3=C(C2(CCC1O)C)CCC4(C3(CCC4C(C)CCC(=C)C(C)C)C)C
Inchi Key : MMNYKQIDRZNIKT-VSADUBDNSA-N
IUPAC : (3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
Pubchem ID : 65252
Smiles : CC1C2CCC3=C(C2(CCC1O)C)CCC4(C3(CCC4C(C)CCC(=C)C(C)C)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 426.39
Volume : 496.727
Density : 0.858
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 : -6.605
logP: 6.978
logD7.4 : 5.798
ABSORPTION
Caco-2 Permeability : -4.828
MDCK Permeability : 0.0000090679
Pgp-inhibitor : 0.977
Pgp-substrate : 0
HIA : 0.004
F20% : 0.647
F30% : 0.822
DISTRIBUTION
PPB : 0.959724
VD : 2.621
BBB Penetration : 0.313
Fu : 0.0175078
METABOLISM
CYP 1A2 inhibitor : 0.034
CYP 1A2 substrate : 0.569
CYP 2C19 inhibitor : 0.058
CYP 2C19 substrate : 0.98
CYP 2C9 inhibitor : 0.108
CYP 2C9 substrate : 0.46
CYP 2D6 inhibitor : 0.026
CYP 2D6 substrate : 0.89
CYP 3A4 inhibitor : 0.372
CYP 3A4 substrate : 0.918
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MEDICINAL CHEMISTRY
QED : 0.438
SAscore : 4.759
Fsp : 0.867
MCE-18 : 76.071
NPscore : 3.35
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 : 0.014
H-HT : 0.133
DILI : 0.388
AMES Toxicity : 0.049
Rat Oral Acute Toxicity : 0.094
FDAMDD : 0.401
Skin Sensitization : 0.062
Carcinogencity : 0.039
Eye Corrosion : 0.003
Eye Irritation : 0.021
Respiratory Toxicity : 0.366
Bioconcentration Factor : 2.956
IGC50 : 4.915
LC50FM : 5.487
LC50DM : 5.842
NR-AR : 0.025
NR-AR-LBD: 0.008
NR-AhR : 0
NR-Aromatase : 0.193
NR-ER : 0.309
NR-ER-LBD : 0.898
NR-PPAR-gamma : 0.038
SR-ARE : 0.121
SR-ATAD5 : 0.001
SR-HSE : 0.054
SR-MMP : 0.612
SR-p53 : 0.007
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 : 13.171
t1/2 : 0.008
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