Canonical Smiles : CC1=C(OC(=O)C2=C1C=C(C=C2O)OC)C
Inchi Key : ISJYICQTJIFNAX-UHFFFAOYSA-N
IUPAC : 8-hydroxy-6-methoxy-3,4-dimethylisochromen-1-one
Pubchem ID : 5281570
Smiles : CC1=C(OC(=O)C2=C1C=C(C=C2O)OC)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 220.07
Volume : 220.974
Density : 0.996
nHA : 4
nHD : 1
nRot : 1
nRing : 2
Max Ring : 10
nHet: 4
fChar : 0
nRig : 12
Flexibility : 0.083
Stereo Centers : 0
TPSA : 59.67
logS : -2.97
logP: 2.653
logD7.4 : 2.761
ABSORPTION
Caco-2 Permeability : -4.801
MDCK Permeability : 0.0000156641
Pgp-inhibitor : 0
Pgp-substrate : 0.09
HIA : 0.011
F20% : 0.003
F30% : 0.109
DISTRIBUTION
PPB : 0.918583
VD : 0.674
BBB Penetration : 0.061
Fu : 0.0787956
METABOLISM
CYP 1A2 inhibitor : 0.983
CYP 1A2 substrate : 0.955
CYP 2C19 inhibitor : 0.487
CYP 2C19 substrate : 0.673
CYP 2C9 inhibitor : 0.361
CYP 2C9 substrate : 0.929
CYP 2D6 inhibitor : 0.439
CYP 2D6 substrate : 0.888
CYP 3A4 inhibitor : 0.187
CYP 3A4 substrate : 0.208
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MEDICINAL CHEMISTRY
QED : 0.799
SAscore : 2.371
Fsp : 0.25
MCE-18 : 13
NPscore : 0.935
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.014
H-HT : 0.604
DILI : 0.934
AMES Toxicity : 0.204
Rat Oral Acute Toxicity : 0.086
FDAMDD : 0.475
Skin Sensitization : 0.573
Carcinogencity : 0.043
Eye Corrosion : 0.829
Eye Irritation : 0.988
Respiratory Toxicity : 0.287
Bioconcentration Factor : 1.196
IGC50 : 3.958
LC50FM : 4.147
LC50DM : 5.371
NR-AR : 0.053
NR-AR-LBD: 0.012
NR-AhR : 0.939
NR-Aromatase : 0.739
NR-ER : 0.205
NR-ER-LBD : 0.058
NR-PPAR-gamma : 0.659
SR-ARE : 0.702
SR-ATAD5 : 0.04
SR-HSE : 0.074
SR-MMP : 0.626
SR-p53 : 0.849
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 : 5.714
t1/2 : 0.437
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