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Details of : 2,3-Dihydro-Benzofuran
Canonical Smiles : C1COC2=CC=CC=C21
Inchi Key : HBEDSQVIWPRPAY-UHFFFAOYSA-N
IUPAC : 2,3-dihydro-1-benzofuran
Pubchem ID : 10329
Smiles : c1ccc2c(c1)CCO2
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 120.06
Volume : 130.692
Density : 0.919
nHA : 1
nHD : 0
nRot : 0
nRing : 2
Max Ring : 9
nHet: 1
fChar : 0
nRig : 10
Flexibility : 0
Stereo Centers : 0
TPSA : 9.23
logS : -2.956
logP: 2.318
logD7.4 : 2.236
ABSORPTION
Caco-2 Permeability : -4.345
MDCK Permeability : 0.0000276298
Pgp-inhibitor : 0.002
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.635
F30% : 0.878
DISTRIBUTION
PPB : 0.902762
VD : 1.508
BBB Penetration : 0.697
Fu : 0.109926
METABOLISM
CYP 1A2 inhibitor : 0.99
CYP 1A2 substrate : 0.834
CYP 2C19 inhibitor : 0.853
CYP 2C19 substrate : 0.359
CYP 2C9 inhibitor : 0.105
CYP 2C9 substrate : 0.807
CYP 2D6 inhibitor : 0.075
CYP 2D6 substrate : 0.91
CYP 3A4 inhibitor : 0.033
CYP 3A4 substrate : 0.283
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MEDICINAL CHEMISTRY
QED : 0.505
SAscore : 1.695
Fsp : 0.25
MCE-18 : 19.2
NPscore : -0.287
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 : 0.048
H-HT : 0.045
DILI : 0.069
AMES Toxicity : 0.559
Rat Oral Acute Toxicity : 0.068
FDAMDD : 0.033
Skin Sensitization : 0.568
Carcinogencity : 0.859
Eye Corrosion : 0.556
Eye Irritation : 0.989
Respiratory Toxicity : 0.061
Bioconcentration Factor : 1.164
IGC50 : 3.05
LC50FM : 3.425
LC50DM : 4.609
NR-AR : 0.316
NR-AR-LBD: 0.016
NR-AhR : 0.851
NR-Aromatase : 0.063
NR-ER : 0.56
NR-ER-LBD : 0.017
NR-PPAR-gamma : 0.008
SR-ARE : 0.07
SR-ATAD5 : 0.759
SR-HSE : 0.045
SR-MMP : 0.056
SR-p53 : 0.028
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 : 0
EXCRETION
CL : 12.142
t1/2 : 0.598
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