Canonical Smiles : C1CC2CCC3C4CCC(CC4CCC3C2C1)O
Inchi Key : FPXSXMFOYWRHDX-UHFFFAOYSA-N
IUPAC : 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-ol
Pubchem ID : 1107
Smiles : OC1CCC2C(CCC3C4CCCC4CCC23)C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 248.21
Volume : 277.153
Density : 0.896
nHA : 1
nHD : 1
nRot : 0
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 20
Flexibility : 0
Stereo Centers : 7
TPSA : 20.23
logS : -5.79
logP: 4.514
logD7.4 : 3.951
ABSORPTION
Caco-2 Permeability : -4.748
MDCK Permeability : 0.000128933
Pgp-inhibitor : 0.008
Pgp-substrate : 0.002
HIA : 0.016
F20% : 0.017
F30% : 0.14
DISTRIBUTION
PPB : 0.961367
VD : 1.493
BBB Penetration : 0.272
Fu : 0.0151963
METABOLISM
CYP 1A2 inhibitor : 0.375
CYP 1A2 substrate : 0.733
CYP 2C19 inhibitor : 0.149
CYP 2C19 substrate : 0.796
CYP 2C9 inhibitor : 0.38
CYP 2C9 substrate : 0.636
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.814
CYP 3A4 inhibitor : 0.209
CYP 3A4 substrate : 0.627
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MEDICINAL CHEMISTRY
QED : 0.687
SAscore : 3.953
Fsp : 1
MCE-18 : 57
NPscore : 1.41
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.095
H-HT : 0.329
DILI : 0.611
AMES Toxicity : 0.056
Rat Oral Acute Toxicity : 0.007
FDAMDD : 0.454
Skin Sensitization : 0.955
Carcinogencity : 0.046
Eye Corrosion : 0.095
Eye Irritation : 0.579
Respiratory Toxicity : 0.531
Bioconcentration Factor : 2.836
IGC50 : 4.467
LC50FM : 3.83
LC50DM : 5.104
NR-AR : 0.019
NR-AR-LBD: 0.01
NR-AhR : 0.001
NR-Aromatase : 0.007
NR-ER : 0.566
NR-ER-LBD : 0.904
NR-PPAR-gamma : 0.015
SR-ARE : 0.046
SR-ATAD5 : 0.01
SR-HSE : 0.12
SR-MMP : 0.873
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 : 17.341
t1/2 : 0.085
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