Canonical Smiles : CC(CCC=C(C)C)C1CCC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C)O)C)C)C
Inchi Key : DICCPNLDOZNSML-XGKJEQFASA-N
IUPAC : (3S,5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Pubchem ID : 12302182
Smiles : CC(C)=CCCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3CCC12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 426.39
Volume : 496.727
Density : 0.858
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 : -6.308
logP: 7.95
logD7.4 : 5.902
ABSORPTION
Caco-2 Permeability : -4.786
MDCK Permeability : 0.00000754278
Pgp-inhibitor : 0.034
Pgp-substrate : 0
HIA : 0.007
F20% : 0.795
F30% : 0.89
DISTRIBUTION
PPB : 1.00447
VD : 2.604
BBB Penetration : 0.768
Fu : 0.0173179
METABOLISM
CYP 1A2 inhibitor : 0.04
CYP 1A2 substrate : 0.357
CYP 2C19 inhibitor : 0.084
CYP 2C19 substrate : 0.953
CYP 2C9 inhibitor : 0.131
CYP 2C9 substrate : 0.47
CYP 2D6 inhibitor : 0.05
CYP 2D6 substrate : 0.501
CYP 3A4 inhibitor : 0.287
CYP 3A4 substrate : 0.531
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MEDICINAL CHEMISTRY
QED : 0.448
SAscore : 4.588
Fsp : 0.867
MCE-18 : 78.607
NPscore : 3.569
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 : 0.015
H-HT : 0.284
DILI : 0.014
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.106
FDAMDD : 0.728
Skin Sensitization : 0.042
Carcinogencity : 0.025
Eye Corrosion : 0.003
Eye Irritation : 0.024
Respiratory Toxicity : 0.973
Bioconcentration Factor : 3.353
IGC50 : 5.236
LC50FM : 6.814
LC50DM : 6.631
NR-AR : 0.003
NR-AR-LBD: 0.011
NR-AhR : 0
NR-Aromatase : 0.298
NR-ER : 0.283
NR-ER-LBD : 0.897
NR-PPAR-gamma : 0.028
SR-ARE : 0.197
SR-ATAD5 : 0.002
SR-HSE : 0.148
SR-MMP : 0.866
SR-p53 : 0.008
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 : 19.407
t1/2 : 0.006
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