Canonical Smiles : CC1CC2=C(C(=CC=C2)O)C(=O)O1
Inchi Key : KWILGNNWGSNMPA-UHFFFAOYSA-N
IUPAC : 8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
Pubchem ID : 28516
Smiles : CC1CC2=C(C(=CC=C2)O)C(=O)O1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 178.06
Volume : 180.228
Density : 0.988
nHA : 3
nHD : 1
nRot : 0
nRing : 2
Max Ring : 10
nHet: 3
fChar : 0
nRig : 12
Flexibility : 0
Stereo Centers : 1
TPSA : 46.53
logS : -2.352
logP: 2.757
logD7.4 : 1.809
ABSORPTION
Caco-2 Permeability : -4.539
MDCK Permeability : 0.0000285651
Pgp-inhibitor : 0.001
Pgp-substrate : 0
HIA : 0.007
F20% : 0.003
F30% : 0.338
DISTRIBUTION
PPB : 0.908809
VD : 0.904
BBB Penetration : 0.511
Fu : 0.0676711
METABOLISM
CYP 1A2 inhibitor : 0.911
CYP 1A2 substrate : 0.343
CYP 2C19 inhibitor : 0.326
CYP 2C19 substrate : 0.232
CYP 2C9 inhibitor : 0.157
CYP 2C9 substrate : 0.882
CYP 2D6 inhibitor : 0.681
CYP 2D6 substrate : 0.667
CYP 3A4 inhibitor : 0.225
CYP 3A4 substrate : 0.18
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MEDICINAL CHEMISTRY
QED : 0.612
SAscore : 2.692
Fsp : 0.3
MCE-18 : 36.385
NPscore : 1.573
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 : 0.009
H-HT : 0.108
DILI : 0.7
AMES Toxicity : 0.137
Rat Oral Acute Toxicity : 0.066
FDAMDD : 0.103
Skin Sensitization : 0.57
Carcinogencity : 0.891
Eye Corrosion : 0.165
Eye Irritation : 0.974
Respiratory Toxicity : 0.257
Bioconcentration Factor : 0.631
IGC50 : 3.568
LC50FM : 3.704
LC50DM : 4.448
NR-AR : 0.339
NR-AR-LBD: 0.227
NR-AhR : 0.72
NR-Aromatase : 0.015
NR-ER : 0.356
NR-ER-LBD : 0.598
NR-PPAR-gamma : 0.908
SR-ARE : 0.036
SR-ATAD5 : 0.04
SR-HSE : 0.274
SR-MMP : 0.318
SR-p53 : 0.144
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 : 14.132
t1/2 : 0.72
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