Canonical Smiles : C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O
Inchi Key : KZNIFHPLKGYRTM-UHFFFAOYSA-N
IUPAC : 5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Pubchem ID : 5280443
Smiles : O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 270.05
Volume : 265.186
Density : 1.018
nHA : 5
nHD : 3
nRot : 1
nRing : 3
Max Ring : 10
nHet: 5
fChar : 0
nRig : 18
Flexibility : 0.056
Stereo Centers : 0
TPSA : 90.9
logS : -3.606
logP: 3.307
logD7.4 : 2.704
ABSORPTION
Caco-2 Permeability : -4.847
MDCK Permeability : 0.0000115879
Pgp-inhibitor : 0.004
Pgp-substrate : 0.82
HIA : 0.015
F20% : 0.995
F30% : 0.999
DISTRIBUTION
PPB : 0.972549
VD : 0.51
BBB Penetration : 0.012
Fu : 0.0366754
METABOLISM
CYP 1A2 inhibitor : 0.988
CYP 1A2 substrate : 0.145
CYP 2C19 inhibitor : 0.588
CYP 2C19 substrate : 0.051
CYP 2C9 inhibitor : 0.602
CYP 2C9 substrate : 0.939
CYP 2D6 inhibitor : 0.792
CYP 2D6 substrate : 0.778
CYP 3A4 inhibitor : 0.833
CYP 3A4 substrate : 0.126
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MEDICINAL CHEMISTRY
QED : 0.632
SAscore : 2.253
Fsp : 0
MCE-18 : 17
NPscore : 1.358
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 : 0.057
H-HT : 0.072
DILI : 0.854
AMES Toxicity : 0.475
Rat Oral Acute Toxicity : 0.057
FDAMDD : 0.433
Skin Sensitization : 0.928
Carcinogencity : 0.277
Eye Corrosion : 0.011
Eye Irritation : 0.945
Respiratory Toxicity : 0.266
Bioconcentration Factor : 0.975
IGC50 : 4.588
LC50FM : 5.208
LC50DM : 5.209
NR-AR : 0.03
NR-AR-LBD: 0.247
NR-AhR : 0.975
NR-Aromatase : 0.904
NR-ER : 0.976
NR-ER-LBD : 0.995
NR-PPAR-gamma : 0.931
SR-ARE : 0.926
SR-ATAD5 : 0.844
SR-HSE : 0.83
SR-MMP : 0.975
SR-p53 : 0.912
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.022
t1/2 : 0.856
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