Canonical Smiles : CC(CCC(=C(C)C)CCO)C1CCC2C1(CCC3C2CC=C4C3(CCCC4)C)C
Inchi Key : NMISAXIZQLWBQM-CYHUDVKQSA-N
IUPAC : (6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-propan-2-ylideneheptan-1-ol
Pubchem ID : 70130285
Smiles : CC(CCC(=C(C)C)CCO)C1CCC2C1(CCC3C2CC=C4C3(CCCC4)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 412.37
Volume : 479.432
Density : 0.86
nHA : 1
nHD : 1
nRot : 6
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 21
Flexibility : 0.286
Stereo Centers : 7
TPSA : 20.23
logS : -6.814
logP: 7.636
logD7.4 : 5.63
ABSORPTION
Caco-2 Permeability : -4.714
MDCK Permeability : 0.00000871386
Pgp-inhibitor : 0.233
Pgp-substrate : 0
HIA : 0.003
F20% : 0.414
F30% : 0.249
DISTRIBUTION
PPB : 0.948415
VD : 5.896
BBB Penetration : 0.504
Fu : 0.0135412
METABOLISM
CYP 1A2 inhibitor : 0.059
CYP 1A2 substrate : 0.309
CYP 2C19 inhibitor : 0.067
CYP 2C19 substrate : 0.837
CYP 2C9 inhibitor : 0.106
CYP 2C9 substrate : 0.528
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.22
CYP 3A4 inhibitor : 0.222
CYP 3A4 substrate : 0.348
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MEDICINAL CHEMISTRY
QED : 0.437
SAscore : 4.486
Fsp : 0.862
MCE-18 : 66.444
NPscore : 2.458
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 : 0.06
H-HT : 0.21
DILI : 0.236
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.012
FDAMDD : 0.591
Skin Sensitization : 0.049
Carcinogencity : 0.063
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.259
Bioconcentration Factor : 3.026
IGC50 : 4.969
LC50FM : 5.924
LC50DM : 5.695
NR-AR : 0.005
NR-AR-LBD: 0.006
NR-AhR : 0
NR-Aromatase : 0.056
NR-ER : 0.283
NR-ER-LBD : 0.836
NR-PPAR-gamma : 0.01
SR-ARE : 0.154
SR-ATAD5 : 0.001
SR-HSE : 0.062
SR-MMP : 0.756
SR-p53 : 0.011
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 : 14.816
t1/2 : 0.017
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