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Details of : 5,4′-Dihydroxy-3,7-dimethoxyflavone
Canonical Smiles : COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O
Inchi Key : BJBUTJQYZDYRMJ-UHFFFAOYSA-N
IUPAC : 5-hydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxychromen-4-one
Pubchem ID : 5318869
Smiles : COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)cc3)oc2c1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 314.08
Volume : 308.569
Density : 1.018
nHA : 6
nHD : 2
nRot : 3
nRing : 3
Max Ring : 10
nHet: 6
fChar : 0
nRig : 18
Flexibility : 0.167
Stereo Centers : 0
TPSA : 89.13
logS : -3.708
logP: 3.334
logD7.4 : 2.81
ABSORPTION
Caco-2 Permeability : -4.773
MDCK Permeability : 0.0000150314
Pgp-inhibitor : 0.802
Pgp-substrate : 0.003
HIA : 0.01
F20% : 0.002
F30% : 0.058
DISTRIBUTION
PPB : 0.946131
VD : 0.686
BBB Penetration : 0.011
Fu : 0.0688629
METABOLISM
CYP 1A2 inhibitor : 0.971
CYP 1A2 substrate : 0.917
CYP 2C19 inhibitor : 0.86
CYP 2C19 substrate : 0.068
CYP 2C9 inhibitor : 0.788
CYP 2C9 substrate : 0.946
CYP 2D6 inhibitor : 0.74
CYP 2D6 substrate : 0.877
CYP 3A4 inhibitor : 0.732
CYP 3A4 substrate : 0.176
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MEDICINAL CHEMISTRY
QED : 0.772
SAscore : 2.251
Fsp : 0.118
MCE-18 : 18
NPscore : 1.235
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 : 0.025
H-HT : 0.08
DILI : 0.969
AMES Toxicity : 0.657
Rat Oral Acute Toxicity : 0.105
FDAMDD : 0.24
Skin Sensitization : 0.377
Carcinogencity : 0.116
Eye Corrosion : 0.005
Eye Irritation : 0.909
Respiratory Toxicity : 0.161
Bioconcentration Factor : 1.358
IGC50 : 4.628
LC50FM : 5.68
LC50DM : 5.796
NR-AR : 0.019
NR-AR-LBD: 0.152
NR-AhR : 0.952
NR-Aromatase : 0.885
NR-ER : 0.819
NR-ER-LBD : 0.916
NR-PPAR-gamma : 0.947
SR-ARE : 0.868
SR-ATAD5 : 0.835
SR-HSE : 0.124
SR-MMP : 0.912
SR-p53 : 0.931
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.62
t1/2 : 0.808
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