Canonical Smiles : C1=CC(=O)OC2=CC(=C(C=C21)O)O
Inchi Key : ILEDWLMCKZNDJK-UHFFFAOYSA-N
IUPAC : 6,7-dihydroxychromen-2-one
Pubchem ID : 5281416
Smiles : C1=CC(=O)OC2=CC(=C(C=C21)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 178.03
Volume : 169.086
Density : 1.053
nHA : 4
nHD : 2
nRot : 0
nRing : 2
Max Ring : 10
nHet: 4
fChar : 0
nRig : 12
Flexibility : 0
Stereo Centers : 0
TPSA : 70.67
logS : -2.377
logP: 0.911
logD7.4 : 0.801
ABSORPTION
Caco-2 Permeability : -4.765
MDCK Permeability : 0.0000123915
Pgp-inhibitor : 0.001
Pgp-substrate : 0.937
HIA : 0.012
F20% : 0.997
F30% : 1
DISTRIBUTION
PPB : 0.852065
VD : 0.487
BBB Penetration : 0.031
Fu : 0.198294
METABOLISM
CYP 1A2 inhibitor : 0.91
CYP 1A2 substrate : 0.74
CYP 2C19 inhibitor : 0.053
CYP 2C19 substrate : 0.056
CYP 2C9 inhibitor : 0.061
CYP 2C9 substrate : 0.757
CYP 2D6 inhibitor : 0.472
CYP 2D6 substrate : 0.609
CYP 3A4 inhibitor : 0.434
CYP 3A4 substrate : 0.151
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MEDICINAL CHEMISTRY
QED : 0.469
SAscore : 2.18
Fsp : 0
MCE-18 : 11
NPscore : 1.028
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.049
H-HT : 0.116
DILI : 0.882
AMES Toxicity : 0.12
Rat Oral Acute Toxicity : 0.099
FDAMDD : 0.561
Skin Sensitization : 0.921
Carcinogencity : 0.721
Eye Corrosion : 0.395
Eye Irritation : 0.979
Respiratory Toxicity : 0.301
Bioconcentration Factor : 0.784
IGC50 : 4.065
LC50FM : 4.108
LC50DM : 4.957
NR-AR : 0.039
NR-AR-LBD: 0.057
NR-AhR : 0.86
NR-Aromatase : 0.092
NR-ER : 0.359
NR-ER-LBD : 0.72
NR-PPAR-gamma : 0.076
SR-ARE : 0.789
SR-ATAD5 : 0.421
SR-HSE : 0.798
SR-MMP : 0.77
SR-p53 : 0.778
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 16.579
t1/2 : 0.882
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