Canonical Smiles : COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)O
Inchi Key : HAVWRBANWNTOJX-UHFFFAOYSA-N
IUPAC : 7,8-dihydroxy-6-methoxychromen-2-one
Pubchem ID : 5273569
Smiles : COc1cc2ccc(=O)oc2c(O)c1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 208.04
Volume : 195.172
Density : 1.066
nHA : 5
nHD : 2
nRot : 1
nRing : 2
Max Ring : 10
nHet: 5
fChar : 0
nRig : 12
Flexibility : 0.083
Stereo Centers : 0
TPSA : 79.9
logS : -1.887
logP: 0.528
logD7.4 : 0.346
ABSORPTION
Caco-2 Permeability : -4.922
MDCK Permeability : 0.0000153547
Pgp-inhibitor : 0.006
Pgp-substrate : 0.032
HIA : 0.022
F20% : 0.039
F30% : 0.983
DISTRIBUTION
PPB : 0.862779
VD : 0.827
BBB Penetration : 0.045
Fu : 0.152857
METABOLISM
CYP 1A2 inhibitor : 0.9
CYP 1A2 substrate : 0.944
CYP 2C19 inhibitor : 0.032
CYP 2C19 substrate : 0.067
CYP 2C9 inhibitor : 0.107
CYP 2C9 substrate : 0.512
CYP 2D6 inhibitor : 0.418
CYP 2D6 substrate : 0.409
CYP 3A4 inhibitor : 0.114
CYP 3A4 substrate : 0.141
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MEDICINAL CHEMISTRY
QED : 0.544
SAscore : 2.422
Fsp : 0.1
MCE-18 : 12
NPscore : 1.3
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 2
TOXICOLOGY
hERG Blockers : 0.039
H-HT : 0.599
DILI : 0.955
AMES Toxicity : 0.117
Rat Oral Acute Toxicity : 0.244
FDAMDD : 0.194
Skin Sensitization : 0.807
Carcinogencity : 0.726
Eye Corrosion : 0.026
Eye Irritation : 0.594
Respiratory Toxicity : 0.262
Bioconcentration Factor : 0.637
IGC50 : 3.217
LC50FM : 3.072
LC50DM : 4.468
NR-AR : 0.023
NR-AR-LBD: 0.081
NR-AhR : 0.912
NR-Aromatase : 0.323
NR-ER : 0.143
NR-ER-LBD : 0.028
NR-PPAR-gamma : 0.934
SR-ARE : 0.663
SR-ATAD5 : 0.614
SR-HSE : 0.628
SR-MMP : 0.502
SR-p53 : 0.881
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 9
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 15.221
t1/2 : 0.902
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