Canonical Smiles : C1COC(=O)C2=CC=CC=C21
Inchi Key : XVTAQSGZOGYIEY-UHFFFAOYSA-N
IUPAC : 3,4-dihydroisochromen-1-one
Pubchem ID : 78429
Smiles : O=C1OCCc2ccccc21
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 148.05
Volume : 154.142
Density : 0.96
nHA : 2
nHD : 0
nRot : 0
nRing : 2
Max Ring : 10
nHet: 2
fChar : 0
nRig : 12
Flexibility : 0
Stereo Centers : 0
TPSA : 26.3
logS : -2.568
logP: 2.286
logD7.4 : 1.957
ABSORPTION
Caco-2 Permeability : -4.415
MDCK Permeability : 0.0000306347
Pgp-inhibitor : 0.002
Pgp-substrate : 0
HIA : 0.004
F20% : 0.013
F30% : 0.947
DISTRIBUTION
PPB : 0.870678
VD : 2.437
BBB Penetration : 0.331
Fu : 0.101332
METABOLISM
CYP 1A2 inhibitor : 0.976
CYP 1A2 substrate : 0.434
CYP 2C19 inhibitor : 0.895
CYP 2C19 substrate : 0.1
CYP 2C9 inhibitor : 0.237
CYP 2C9 substrate : 0.621
CYP 2D6 inhibitor : 0.125
CYP 2D6 substrate : 0.701
CYP 3A4 inhibitor : 0.047
CYP 3A4 substrate : 0.189
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MEDICINAL CHEMISTRY
QED : 0.52
SAscore : 1.871
Fsp : 0.222
MCE-18 : 21.273
NPscore : 0.142
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.049
H-HT : 0.028
DILI : 0.255
AMES Toxicity : 0.046
Rat Oral Acute Toxicity : 0.023
FDAMDD : 0.023
Skin Sensitization : 0.641
Carcinogencity : 0.492
Eye Corrosion : 0.171
Eye Irritation : 0.991
Respiratory Toxicity : 0.043
Bioconcentration Factor : 0.57
IGC50 : 3.192
LC50FM : 3.589
LC50DM : 4.319
NR-AR : 0.343
NR-AR-LBD: 0.009
NR-AhR : 0.803
NR-Aromatase : 0.026
NR-ER : 0.621
NR-ER-LBD : 0.05
NR-PPAR-gamma : 0.01
SR-ARE : 0.028
SR-ATAD5 : 0.834
SR-HSE : 0.043
SR-MMP : 0.021
SR-p53 : 0.026
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 : 12.056
t1/2 : 0.723
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