Canonical Smiles : CC1CC2C(C=CC1=O)C(C(=O)O2)C
Inchi Key : MOWVWDROAUDHNC-YEBGHFMTSA-N
IUPAC : (3R,7S,8aS)-3,7-dimethyl-3a,7,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,6-dione
Pubchem ID : 122371504
Smiles : Cc1c(O)oc2c1CCC(=O)C(C)C2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 194.09
Volume : 200.161
Density : 0.97
nHA : 3
nHD : 1
nRot : 0
nRing : 2
Max Ring : 10
nHet: 3
fChar : 0
nRig : 12
Flexibility : 0
Stereo Centers : 1
TPSA : 50.44
logS : -1.649
logP: 1.575
logD7.4 : 1.474
ABSORPTION
Caco-2 Permeability : -4.631
MDCK Permeability : 0.0000238567
Pgp-inhibitor : 0.001
Pgp-substrate : 0.008
HIA : 0.006
F20% : 0.003
F30% : 0.002
DISTRIBUTION
PPB : 0.942722
VD : 0.632
BBB Penetration : 0.307
Fu : 0.0770942
METABOLISM
CYP 1A2 inhibitor : 0.122
CYP 1A2 substrate : 0.8
CYP 2C19 inhibitor : 0.022
CYP 2C19 substrate : 0.55
CYP 2C9 inhibitor : 0.034
CYP 2C9 substrate : 0.861
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.854
CYP 3A4 inhibitor : 0.011
CYP 3A4 substrate : 0.206
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MEDICINAL CHEMISTRY
QED : 0.642
SAscore : 3.841
Fsp : 0.545
MCE-18 : 41.647
NPscore : 1.062
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.003
H-HT : 0.808
DILI : 0.9
AMES Toxicity : 0.017
Rat Oral Acute Toxicity : 0.155
FDAMDD : 0.093
Skin Sensitization : 0.285
Carcinogencity : 0.827
Eye Corrosion : 0.004
Eye Irritation : 0.032
Respiratory Toxicity : 0.25
Bioconcentration Factor : 0.238
IGC50 : 2.368
LC50FM : 2.953
LC50DM : 3.806
NR-AR : 0.145
NR-AR-LBD: 0.008
NR-AhR : 0.215
NR-Aromatase : 0.617
NR-ER : 0.228
NR-ER-LBD : 0.426
NR-PPAR-gamma : 0.138
SR-ARE : 0.102
SR-ATAD5 : 0.007
SR-HSE : 0.012
SR-MMP : 0.064
SR-p53 : 0.016
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 15.836
t1/2 : 0.895
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