Canonical Smiles : CC1=C(C(=O)OC2=C1C=CC(=C2)O)CCO
Inchi Key : VCGFYFKJZGIZMX-UHFFFAOYSA-N
IUPAC : 7-hydroxy-3-(2-hydroxyethyl)-4-methylchromen-2-one
Pubchem ID : 5288573
Smiles : Cc1c(CCO)c(=O)oc2cc(O)ccc12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 220.07
Volume : 220.974
Density : 0.996
nHA : 4
nHD : 2
nRot : 2
nRing : 2
Max Ring : 10
nHet: 4
fChar : 0
nRig : 12
Flexibility : 0.167
Stereo Centers : 0
TPSA : 70.67
logS : -1.813
logP: 1.071
logD7.4 : 1.215
ABSORPTION
Caco-2 Permeability : -4.776
MDCK Permeability : 0.000012728
Pgp-inhibitor : 0.001
Pgp-substrate : 0.976
HIA : 0.017
F20% : 0.617
F30% : 0.988
DISTRIBUTION
PPB : 0.756117
VD : 0.736
BBB Penetration : 0.062
Fu : 0.31611
METABOLISM
CYP 1A2 inhibitor : 0.954
CYP 1A2 substrate : 0.916
CYP 2C19 inhibitor : 0.14
CYP 2C19 substrate : 0.125
CYP 2C9 inhibitor : 0.068
CYP 2C9 substrate : 0.932
CYP 2D6 inhibitor : 0.068
CYP 2D6 substrate : 0.817
CYP 3A4 inhibitor : 0.077
CYP 3A4 substrate : 0.172
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MEDICINAL CHEMISTRY
QED : 0.749
SAscore : 2.237
Fsp : 0.25
MCE-18 : 12
NPscore : 0.607
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 : 0.023
H-HT : 0.537
DILI : 0.697
AMES Toxicity : 0.016
Rat Oral Acute Toxicity : 0.094
FDAMDD : 0.351
Skin Sensitization : 0.511
Carcinogencity : 0.083
Eye Corrosion : 0.136
Eye Irritation : 0.964
Respiratory Toxicity : 0.068
Bioconcentration Factor : 0.55
IGC50 : 3.088
LC50FM : 3.06
LC50DM : 4.613
NR-AR : 0.03
NR-AR-LBD: 0.006
NR-AhR : 0.841
NR-Aromatase : 0.43
NR-ER : 0.345
NR-ER-LBD : 0.132
NR-PPAR-gamma : 0.009
SR-ARE : 0.285
SR-ATAD5 : 0.035
SR-HSE : 0.016
SR-MMP : 0.534
SR-p53 : 0.577
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 8.524
t1/2 : 0.806
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