Canonical Smiles : CCCCC1C2=CCCCC2C(=O)O1
Inchi Key : MJPMPMZXJIZPRE-UHFFFAOYSA-N
IUPAC : 3-butyl-5,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
Pubchem ID : 5315981
Smiles : CCCCC1C2=CCCCC2C(=O)O1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 194.13
Volume : 211.303
Density : 0.919
nHA : 2
nHD : 1
nRot : 3
nRing : 2
Max Ring : 9
nHet: 2
fChar : 0
nRig : 10
Flexibility : 0.3
Stereo Centers : 0
TPSA : 33.37
logS : -3.448
logP: 4.328
logD7.4 : 3.846
ABSORPTION
Caco-2 Permeability : -4.722
MDCK Permeability : 0.0000270129
Pgp-inhibitor : 0.004
Pgp-substrate : 0.005
HIA : 0.004
F20% : 0.005
F30% : 0.005
DISTRIBUTION
PPB : 0.972442
VD : 3.836
BBB Penetration : 0.388
Fu : 0.0307953
METABOLISM
CYP 1A2 inhibitor : 0.851
CYP 1A2 substrate : 0.789
CYP 2C19 inhibitor : 0.056
CYP 2C19 substrate : 0.139
CYP 2C9 inhibitor : 0.2
CYP 2C9 substrate : 0.937
CYP 2D6 inhibitor : 0.122
CYP 2D6 substrate : 0.848
CYP 3A4 inhibitor : 0.021
CYP 3A4 substrate : 0.07
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MEDICINAL CHEMISTRY
QED : 0.801
SAscore : 2.893
Fsp : 0.667
MCE-18 : 24
NPscore : 0.475
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 : 0.005
H-HT : 0.632
DILI : 0.445
AMES Toxicity : 0.035
Rat Oral Acute Toxicity : 0.098
FDAMDD : 0.107
Skin Sensitization : 0.566
Carcinogencity : 0.3
Eye Corrosion : 0.004
Eye Irritation : 0.042
Respiratory Toxicity : 0.857
Bioconcentration Factor : 0.731
IGC50 : 3.56
LC50FM : 3.307
LC50DM : 3.851
NR-AR : 0.068
NR-AR-LBD: 0.005
NR-AhR : 0.672
NR-Aromatase : 0.833
NR-ER : 0.139
NR-ER-LBD : 0.072
NR-PPAR-gamma : 0.952
SR-ARE : 0.332
SR-ATAD5 : 0.007
SR-HSE : 0.045
SR-MMP : 0.601
SR-p53 : 0.027
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.314
t1/2 : 0.674
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