Canonical Smiles : CC12CCCC(=C)C1CC3C(C2)OC(=O)C3=C
Inchi Key : CVUANYCQTOGILD-QVHKTLOISA-N
IUPAC : (3aR,4aS,8aR,9aR)-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
Pubchem ID : 73285
Smiles : C=C1C(=O)OC2CC3(C)CCCC(=C)C3CC12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 232.15
Volume : 251.998
Density : 0.921
nHA : 2
nHD : 0
nRot : 0
nRing : 3
Max Ring : 13
nHet: 2
fChar : 0
nRig : 18
Flexibility : 0
Stereo Centers : 4
TPSA : 26.3
logS : -3.97
logP: 3.112
logD7.4 : 3.192
ABSORPTION
Caco-2 Permeability : -4.626
MDCK Permeability : 0.0000222339
Pgp-inhibitor : 0.002
Pgp-substrate : 0
HIA : 0.003
F20% : 0.023
F30% : 0.003
DISTRIBUTION
PPB : 0.813374
VD : 1.092
BBB Penetration : 0.609
Fu : 0.135859
METABOLISM
CYP 1A2 inhibitor : 0.129
CYP 1A2 substrate : 0.462
CYP 2C19 inhibitor : 0.199
CYP 2C19 substrate : 0.624
CYP 2C9 inhibitor : 0.289
CYP 2C9 substrate : 0.308
CYP 2D6 inhibitor : 0.05
CYP 2D6 substrate : 0.662
CYP 3A4 inhibitor : 0.328
CYP 3A4 substrate : 0.349
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MEDICINAL CHEMISTRY
QED : 0.364
SAscore : 4.244
Fsp : 0.667
MCE-18 : 48.96
NPscore : 3.206
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.01
H-HT : 0.118
DILI : 0.442
AMES Toxicity : 0.107
Rat Oral Acute Toxicity : 0.556
FDAMDD : 0.872
Skin Sensitization : 0.272
Carcinogencity : 0.508
Eye Corrosion : 0.009
Eye Irritation : 0.386
Respiratory Toxicity : 0.925
Bioconcentration Factor : 2.061
IGC50 : 4.687
LC50FM : 5.97
LC50DM : 5.688
NR-AR : 0.259
NR-AR-LBD: 0.648
NR-AhR : 0.011
NR-Aromatase : 0.414
NR-ER : 0.096
NR-ER-LBD : 0.61
NR-PPAR-gamma : 0.843
SR-ARE : 0.862
SR-ATAD5 : 0.02
SR-HSE : 0.901
SR-MMP : 0.39
SR-p53 : 0.881
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 11.621
t1/2 : 0.082
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