Canonical Smiles : Cc=C(Ccc(C)C1Ccc2C1(Ccc3C2Cc=C4C3(Ccc(C4)O)C)C)C(C)C
Inchi Key : Oselkochbmdkej-Wgmizeqosa-N
IUPAC : (3S,8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-17-[(Z,2R)-5-Propan-2-Ylhept-5-En-2-Yl]-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Ol
Pubchem ID : 5281326
Smiles : CC=C(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 412.37
Volume : 479.432
Density : 0.86
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 : -6.887
logP: 7.447
logD7.4 : 6.17
ABSORPTION
Caco-2 Permeability : -4.624
MDCK Permeability : 0.00000906001
Pgp-inhibitor : 0.679
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.593
F30% : 0.224
DISTRIBUTION
PPB : 0.986448
VD : 2.784
BBB Penetration : 0.818
Fu : 0.0177687
METABOLISM
CYP 1A2 inhibitor : 0.058
CYP 1A2 substrate : 0.436
CYP 2C19 inhibitor : 0.082
CYP 2C19 substrate : 0.95
CYP 2C9 inhibitor : 0.122
CYP 2C9 substrate : 0.457
CYP 2D6 inhibitor : 0.024
CYP 2D6 substrate : 0.535
CYP 3A4 inhibitor : 0.245
CYP 3A4 substrate : 0.578
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MEDICINAL CHEMISTRY
QED : 0.454
SAscore : 4.494
Fsp : 0.862
MCE-18 : 69
NPscore : 2.897
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 : 0.011
H-HT : 0.128
DILI : 0.344
AMES Toxicity : 0.023
Rat Oral Acute Toxicity : 0.022
FDAMDD : 0.638
Skin Sensitization : 0.022
Carcinogencity : 0.119
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.447
Bioconcentration Factor : 3.317
IGC50 : 4.632
LC50FM : 5.706
LC50DM : 5.992
NR-AR : 0.004
NR-AR-LBD: 0.004
NR-AhR : 0
NR-Aromatase : 0.028
NR-ER : 0.286
NR-ER-LBD : 0.934
NR-PPAR-gamma : 0.018
SR-ARE : 0.203
SR-ATAD5 : 0.002
SR-HSE : 0.051
SR-MMP : 0.911
SR-p53 : 0.031
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 : 13.304
t1/2 : 0.016
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