Canonical Smiles : C1=Cc(=Cc=C1C2=Coc3=C(C2=O)C=Cc(=C3)O)O
Inchi Key : Zqsijrdfphdxic-Uhfffaoysa-N
IUPAC : 7-Hydroxy-3-(4-Hydroxyphenyl)Chromen-4-One
Pubchem ID : 5281708
Smiles : O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 254.06
Volume : 256.396
Density : 0.991
nHA : 4
nHD : 2
nRot : 1
nRing : 3
Max Ring : 10
nHet: 4
fChar : 0
nRig : 18
Flexibility : 0.056
Stereo Centers : 0
TPSA : 70.67
logS : -3.464
logP: 2.795
logD7.4 : 2.626
ABSORPTION
Caco-2 Permeability : -4.643
MDCK Permeability : 0.0000121676
Pgp-inhibitor : 0.006
Pgp-substrate : 0.937
HIA : 0.008
F20% : 0.23
F30% : 0.856
DISTRIBUTION
PPB : 0.970787
VD : 0.495
BBB Penetration : 0.054
Fu : 0.0196036
METABOLISM
CYP 1A2 inhibitor : 0.976
CYP 1A2 substrate : 0.127
CYP 2C19 inhibitor : 0.808
CYP 2C19 substrate : 0.054
CYP 2C9 inhibitor : 0.375
CYP 2C9 substrate : 0.945
CYP 2D6 inhibitor : 0.929
CYP 2D6 substrate : 0.89
CYP 3A4 inhibitor : 0.908
CYP 3A4 substrate : 0.173
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MEDICINAL CHEMISTRY
QED : 0.7
SAscore : 2.071
Fsp : 0
MCE-18 : 16
NPscore : 0.83
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 : 0.072
H-HT : 0.053
DILI : 0.52
AMES Toxicity : 0.061
Rat Oral Acute Toxicity : 0.333
FDAMDD : 0.188
Skin Sensitization : 0.895
Carcinogencity : 0.617
Eye Corrosion : 0.019
Eye Irritation : 0.97
Respiratory Toxicity : 0.101
Bioconcentration Factor : 1.133
IGC50 : 4.838
LC50FM : 5.43
LC50DM : 5.626
NR-AR : 0.721
NR-AR-LBD: 0.35
NR-AhR : 0.947
NR-Aromatase : 0.732
NR-ER : 0.991
NR-ER-LBD : 0.996
NR-PPAR-gamma : 0.058
SR-ARE : 0.938
SR-ATAD5 : 0.983
SR-HSE : 0.781
SR-MMP : 0.972
SR-p53 : 0.881
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 : 7.802
t1/2 : 0.846
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