Canonical Smiles : COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
Inchi Key : DANYIYRPLHHOCZ-UHFFFAOYSA-N
IUPAC : 5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
Pubchem ID : 5280442
Smiles : COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 284.07
Volume : 282.482
Density : 1.006
nHA : 5
nHD : 2
nRot : 2
nRing : 3
Max Ring : 10
nHet: 5
fChar : 0
nRig : 18
Flexibility : 0.111
Stereo Centers : 0
TPSA : 79.9
logS : -3.7
logP: 3.645
logD7.4 : 2.924
ABSORPTION
Caco-2 Permeability : -4.834
MDCK Permeability : 0.0000126636
Pgp-inhibitor : 0.004
Pgp-substrate : 0.971
HIA : 0.01
F20% : 0.8
F30% : 0.998
DISTRIBUTION
PPB : 0.972294
VD : 0.625
BBB Penetration : 0.01
Fu : 0.0492044
METABOLISM
CYP 1A2 inhibitor : 0.984
CYP 1A2 substrate : 0.86
CYP 2C19 inhibitor : 0.902
CYP 2C19 substrate : 0.061
CYP 2C9 inhibitor : 0.757
CYP 2C9 substrate : 0.949
CYP 2D6 inhibitor : 0.835
CYP 2D6 substrate : 0.913
CYP 3A4 inhibitor : 0.818
CYP 3A4 substrate : 0.183
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MEDICINAL CHEMISTRY
QED : 0.756
SAscore : 2.131
Fsp : 0.062
MCE-18 : 17
NPscore : 1.123
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 : 0.061
H-HT : 0.091
DILI : 0.892
AMES Toxicity : 0.587
Rat Oral Acute Toxicity : 0.05
FDAMDD : 0.671
Skin Sensitization : 0.871
Carcinogencity : 0.213
Eye Corrosion : 0.007
Eye Irritation : 0.931
Respiratory Toxicity : 0.522
Bioconcentration Factor : 1.173
IGC50 : 4.599
LC50FM : 5.306
LC50DM : 5.94
NR-AR : 0.019
NR-AR-LBD: 0.082
NR-AhR : 0.97
NR-Aromatase : 0.892
NR-ER : 0.932
NR-ER-LBD : 0.97
NR-PPAR-gamma : 0.912
SR-ARE : 0.918
SR-ATAD5 : 0.886
SR-HSE : 0.632
SR-MMP : 0.952
SR-p53 : 0.914
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 : 5.897
t1/2 : 0.696
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