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Details of : 5,4′-Dihydroxy-3,7,3′-trimethoxyflavone
Canonical Smiles : COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)OC)O
Inchi Key : KQFUXLQBMQGNRT-UHFFFAOYSA-N
IUPAC : 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxychromen-4-one
Pubchem ID : 5281677
Smiles : COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)OC)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 344.09
Volume : 334.655
Density : 1.028
nHA : 7
nHD : 2
nRot : 4
nRing : 3
Max Ring : 10
nHet: 7
fChar : 0
nRig : 18
Flexibility : 0.222
Stereo Centers : 0
TPSA : 98.36
logS : -3.949
logP: 3.252
logD7.4 : 2.772
ABSORPTION
Caco-2 Permeability : -4.82
MDCK Permeability : 0.0000195337
Pgp-inhibitor : 0.989
Pgp-substrate : 0.001
HIA : 0.018
F20% : 0.003
F30% : 0.007
DISTRIBUTION
PPB : 0.895524
VD : 0.777
BBB Penetration : 0.01
Fu : 0.125834
METABOLISM
CYP 1A2 inhibitor : 0.951
CYP 1A2 substrate : 0.96
CYP 2C19 inhibitor : 0.645
CYP 2C19 substrate : 0.099
CYP 2C9 inhibitor : 0.718
CYP 2C9 substrate : 0.914
CYP 2D6 inhibitor : 0.591
CYP 2D6 substrate : 0.905
CYP 3A4 inhibitor : 0.636
CYP 3A4 substrate : 0.232
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MEDICINAL CHEMISTRY
QED : 0.751
SAscore : 2.342
Fsp : 0.167
MCE-18 : 19
NPscore : 1.214
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.025
H-HT : 0.146
DILI : 0.968
AMES Toxicity : 0.585
Rat Oral Acute Toxicity : 0.13
FDAMDD : 0.318
Skin Sensitization : 0.256
Carcinogencity : 0.042
Eye Corrosion : 0.004
Eye Irritation : 0.881
Respiratory Toxicity : 0.254
Bioconcentration Factor : 1.365
IGC50 : 4.49
LC50FM : 5.673
LC50DM : 6.137
NR-AR : 0.024
NR-AR-LBD: 0.086
NR-AhR : 0.945
NR-Aromatase : 0.872
NR-ER : 0.549
NR-ER-LBD : 0.823
NR-PPAR-gamma : 0.951
SR-ARE : 0.831
SR-ATAD5 : 0.84
SR-HSE : 0.163
SR-MMP : 0.88
SR-p53 : 0.921
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.764
t1/2 : 0.797
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