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Details of : 5-Hydroxy-7-4dimethoxy Flavones
Canonical Smiles : COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O
Inchi Key : LZERJKGWTQYMBB-UHFFFAOYSA-N
IUPAC : 5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
Pubchem ID : 5281601
Smiles : COc1ccc(-c2cc(=O)c3c(O)cc(OC)cc3o2)cc1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 298.08
Volume : 299.778
Density : 0.994
nHA : 5
nHD : 1
nRot : 3
nRing : 3
Max Ring : 10
nHet: 5
fChar : 0
nRig : 18
Flexibility : 0.167
Stereo Centers : 0
TPSA : 68.9
logS : -4.448
logP: 3.993
logD7.4 : 3.002
ABSORPTION
Caco-2 Permeability : -4.738
MDCK Permeability : 0.0000224789
Pgp-inhibitor : 0.829
Pgp-substrate : 0.009
HIA : 0.009
F20% : 0.011
F30% : 0.993
DISTRIBUTION
PPB : 0.936592
VD : 0.723
BBB Penetration : 0.031
Fu : 0.0691053
METABOLISM
CYP 1A2 inhibitor : 0.976
CYP 1A2 substrate : 0.949
CYP 2C19 inhibitor : 0.85
CYP 2C19 substrate : 0.098
CYP 2C9 inhibitor : 0.819
CYP 2C9 substrate : 0.942
CYP 2D6 inhibitor : 0.708
CYP 2D6 substrate : 0.935
CYP 3A4 inhibitor : 0.77
CYP 3A4 substrate : 0.272
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MEDICINAL CHEMISTRY
QED : 0.804
SAscore : 2.059
Fsp : 0.118
MCE-18 : 17
NPscore : 0.892
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.097
H-HT : 0.122
DILI : 0.911
AMES Toxicity : 0.638
Rat Oral Acute Toxicity : 0.052
FDAMDD : 0.65
Skin Sensitization : 0.727
Carcinogencity : 0.139
Eye Corrosion : 0.006
Eye Irritation : 0.91
Respiratory Toxicity : 0.623
Bioconcentration Factor : 1.711
IGC50 : 4.754
LC50FM : 5.68
LC50DM : 6.296
NR-AR : 0.02
NR-AR-LBD: 0.029
NR-AhR : 0.952
NR-Aromatase : 0.863
NR-ER : 0.856
NR-ER-LBD : 0.857
NR-PPAR-gamma : 0.888
SR-ARE : 0.911
SR-ATAD5 : 0.923
SR-HSE : 0.181
SR-MMP : 0.854
SR-p53 : 0.919
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 : 4.896
t1/2 : 0.252
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