Canonical Smiles : Cc1Cc2C(Cc=C1C=Cc(=O)C)C(=C)C(=O)O2
Inchi Key : Rbrptfmvulvgic-Ztiiidensa-N
IUPAC : (3Ar,7S,8As)-7-Methyl-3-Methylidene-6-[(E)-3-Oxobut-1-Enyl]-4,7,8,8A-Tetrahydro-3Ah-Cyclohepta[B]Furan-2-One
Pubchem ID : 5281511
Smiles : C=C1C(=O)OC2CC(C)C(=CCC(C)=O)C=CC12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 246.13
Volume : 264.072
Density : 0.932
nHA : 3
nHD : 0
nRot : 2
nRing : 2
Max Ring : 10
nHet: 3
fChar : 0
nRig : 15
Flexibility : 0.133
Stereo Centers : 3
TPSA : 43.37
logS : -2.36
logP: 1.021
logD7.4 : 1.121
ABSORPTION
Caco-2 Permeability : -4.637
MDCK Permeability : 0.0000180644
Pgp-inhibitor : 0.063
Pgp-substrate : 0
HIA : 0.296
F20% : 0.131
F30% : 0.019
DISTRIBUTION
PPB : 0.878301
VD : 0.803
BBB Penetration : 0.464
Fu : 0.0875324
METABOLISM
CYP 1A2 inhibitor : 0.104
CYP 1A2 substrate : 0.118
CYP 2C19 inhibitor : 0.167
CYP 2C19 substrate : 0.733
CYP 2C9 inhibitor : 0.154
CYP 2C9 substrate : 0.213
CYP 2D6 inhibitor : 0.01
CYP 2D6 substrate : 0.364
CYP 3A4 inhibitor : 0.595
CYP 3A4 substrate : 0.414
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MEDICINAL CHEMISTRY
QED : 0.555
SAscore : 4.759
Fsp : 0.467
MCE-18 : 30.727
NPscore : 2.26
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 : 0.027
H-HT : 0.81
DILI : 0.131
AMES Toxicity : 0.027
Rat Oral Acute Toxicity : 0.785
FDAMDD : 0.926
Skin Sensitization : 0.934
Carcinogencity : 0.833
Eye Corrosion : 0.013
Eye Irritation : 0.425
Respiratory Toxicity : 0.953
Bioconcentration Factor : 0.613
IGC50 : 4.147
LC50FM : 4.901
LC50DM : 4.367
NR-AR : 0.49
NR-AR-LBD: 0.87
NR-AhR : 0.343
NR-Aromatase : 0.558
NR-ER : 0.062
NR-ER-LBD : 0.631
NR-PPAR-gamma : 0.912
SR-ARE : 0.95
SR-ATAD5 : 0.216
SR-HSE : 0.886
SR-MMP : 0.752
SR-p53 : 0.887
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 : 15.13
t1/2 : 0.688
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