Canonical Smiles : CCCC=C1C2=C(C=CCC2)C(=O)O1
Inchi Key : IQVQXVFMNOFTMU-DHZHZOJOSA-N
IUPAC : (3E)-3-butylidene-4,5-dihydro-2-benzofuran-1-one
Pubchem ID : 5877292
Smiles : CCCC=C1C2=C(C=CCC2)C(=O)O1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 190.1
Volume : 206.03
Density : 0.923
nHA : 2
nHD : 1
nRot : 2
nRing : 2
Max Ring : 9
nHet: 2
fChar : 0
nRig : 11
Flexibility : 0.182
Stereo Centers : 0
TPSA : 33.37
logS : -3.482
logP: 4.046
logD7.4 : 4.032
ABSORPTION
Caco-2 Permeability : -4.7
MDCK Permeability : 0.0000249622
Pgp-inhibitor : 0.002
Pgp-substrate : 0.008
HIA : 0.009
F20% : 0.004
F30% : 0.011
DISTRIBUTION
PPB : 0.982857
VD : 2.888
BBB Penetration : 0.267
Fu : 0.0216899
METABOLISM
CYP 1A2 inhibitor : 0.728
CYP 1A2 substrate : 0.853
CYP 2C19 inhibitor : 0.066
CYP 2C19 substrate : 0.535
CYP 2C9 inhibitor : 0.114
CYP 2C9 substrate : 0.906
CYP 2D6 inhibitor : 0.08
CYP 2D6 substrate : 0.917
CYP 3A4 inhibitor : 0.056
CYP 3A4 substrate : 0.154
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MEDICINAL CHEMISTRY
QED : 0.775
SAscore : 3.609
Fsp : 0.333
MCE-18 : 22.5
NPscore : 1.7
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 : 0.018
H-HT : 0.922
DILI : 0.328
AMES Toxicity : 0.019
Rat Oral Acute Toxicity : 0.939
FDAMDD : 0.436
Skin Sensitization : 0.942
Carcinogencity : 0.934
Eye Corrosion : 0.024
Eye Irritation : 0.136
Respiratory Toxicity : 0.944
Bioconcentration Factor : 0.221
IGC50 : 2.495
LC50FM : 3.629
LC50DM : 3.97
NR-AR : 0.008
NR-AR-LBD: 0.124
NR-AhR : 0.699
NR-Aromatase : 0.872
NR-ER : 0.259
NR-ER-LBD : 0.598
NR-PPAR-gamma : 0.955
SR-ARE : 0.473
SR-ATAD5 : 0.045
SR-HSE : 0.44
SR-MMP : 0.38
SR-p53 : 0.855
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.343
t1/2 : 0.791
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