Canonical Smiles : CC1CC2C(CC=C1CCC(=O)C)C(=C)C(=O)O2
Inchi Key : AVFIYMSJDDGDBQ-CUOATXAZSA-N
IUPAC : (3aR,7S,8aR)-7-methyl-3-methylidene-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
Pubchem ID : 155173
Smiles : C=C1C(=O)OC2CC(C)C(CCC(C)=O)=CCC12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 248.14
Volume : 266.708
Density : 0.93
nHA : 3
nHD : 0
nRot : 3
nRing : 2
Max Ring : 10
nHet: 3
fChar : 0
nRig : 14
Flexibility : 0.214
Stereo Centers : 3
TPSA : 43.37
logS : -2.821
logP: 1.979
logD7.4 : 2.025
ABSORPTION
Caco-2 Permeability : -4.517
MDCK Permeability : 0.0000202434
Pgp-inhibitor : 0.001
Pgp-substrate : 0
HIA : 0.014
F20% : 0.845
F30% : 0.166
DISTRIBUTION
PPB : 0.900564
VD : 0.989
BBB Penetration : 0.555
Fu : 0.0623692
METABOLISM
CYP 1A2 inhibitor : 0.142
CYP 1A2 substrate : 0.379
CYP 2C19 inhibitor : 0.194
CYP 2C19 substrate : 0.353
CYP 2C9 inhibitor : 0.214
CYP 2C9 substrate : 0.869
CYP 2D6 inhibitor : 0.048
CYP 2D6 substrate : 0.795
CYP 3A4 inhibitor : 0.383
CYP 3A4 substrate : 0.314
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MEDICINAL CHEMISTRY
QED : 0.438
SAscore : 4.117
Fsp : 0.6
MCE-18 : 31.417
NPscore : 2.789
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.003
H-HT : 0.094
DILI : 0.41
AMES Toxicity : 0.019
Rat Oral Acute Toxicity : 0.139
FDAMDD : 0.694
Skin Sensitization : 0.151
Carcinogencity : 0.942
Eye Corrosion : 0.016
Eye Irritation : 0.316
Respiratory Toxicity : 0.901
Bioconcentration Factor : 0.591
IGC50 : 3.441
LC50FM : 4.032
LC50DM : 4.419
NR-AR : 0.441
NR-AR-LBD: 0.664
NR-AhR : 0.014
NR-Aromatase : 0.044
NR-ER : 0.101
NR-ER-LBD : 0.686
NR-PPAR-gamma : 0.703
SR-ARE : 0.787
SR-ATAD5 : 0.012
SR-HSE : 0.805
SR-MMP : 0.317
SR-p53 : 0.732
Acute/Aquatic Toxicity Rule : 5
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 13.151
t1/2 : 0.481
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