Canonical Smiles : CC1(C(CCC2(C1CC=C3C2CCC4(C3(CCC4C5CC(OC5O)C6C(O6)(C)C)C)C)C)O)C
Inchi Key : DABHSVCBZNIZDT-WFJMIKGLSA-N
IUPAC : (2R,5R)-5-(3,3-dimethyloxiran-2-yl)-3-[(3S,9R,10R,13S,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-ol
Pubchem ID : 177786
Smiles : CC1(C)OC1C1CC(C2CCC3(C)C4=CCC5C(C)(C)C(O)CCC5(C)C4CCC23C)C(O)O1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 472.36
Volume : 508.622
Density : 0.929
nHA : 4
nHD : 2
nRot : 2
nRing : 6
Max Ring : 17
nHet: 4
fChar : 0
nRig : 28
Flexibility : 0.071
Stereo Centers : 11
TPSA : 62.22
logS : -4.475
logP: 5.45
logD7.4 : 4.808
ABSORPTION
Caco-2 Permeability : -4.874
MDCK Permeability : 0.0000147183
Pgp-inhibitor : 0.918
Pgp-substrate : 0
HIA : 0.01
F20% : 0.007
F30% : 0.731
DISTRIBUTION
PPB : 0.968519
VD : 1.794
BBB Penetration : 0.633
Fu : 0.0323111
METABOLISM
CYP 1A2 inhibitor : 0.005
CYP 1A2 substrate : 0.29
CYP 2C19 inhibitor : 0.027
CYP 2C19 substrate : 0.946
CYP 2C9 inhibitor : 0.082
CYP 2C9 substrate : 0.079
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.764
CYP 3A4 inhibitor : 0.132
CYP 3A4 substrate : 0.498
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MEDICINAL CHEMISTRY
QED : 0.391
SAscore : 5.096
Fsp : 0.933
MCE-18 : 114.414
NPscore : 3.52
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 : 0.008
H-HT : 0.2
DILI : 0.019
AMES Toxicity : 0.036
Rat Oral Acute Toxicity : 0.243
FDAMDD : 0.745
Skin Sensitization : 0.029
Carcinogencity : 0.032
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.978
Bioconcentration Factor : 3.426
IGC50 : 5.167
LC50FM : 6.699
LC50DM : 6.592
NR-AR : 0.003
NR-AR-LBD: 0.013
NR-AhR : 0
NR-Aromatase : 0.653
NR-ER : 0.352
NR-ER-LBD : 0.904
NR-PPAR-gamma : 0.033
SR-ARE : 0.151
SR-ATAD5 : 0.004
SR-HSE : 0.027
SR-MMP : 0.957
SR-p53 : 0.065
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 2
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 1
EXCRETION
CL : 11.916
t1/2 : 0.021
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