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Details of : 5hydroxy-7, 2′,4′,6′-tetramethoxyflavanone
Canonical Smiles : COC1=CC(=C2C(=O)CC(OC2=C1)C3=C(C=C(C=C3OC)OC)OC)O
Inchi Key : JEXUYOSYJIRTIF-UHFFFAOYSA-N
IUPAC : 5-hydroxy-7-methoxy-2-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one
Pubchem ID : 42608055
Smiles : COC1=CC(=C2C(=O)CC(OC2=C1)C3=C(C=C(C=C3OC)OC)OC)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 360.12
Volume : 354.587
Density : 1.016
nHA : 7
nHD : 1
nRot : 5
nRing : 3
Max Ring : 10
nHet: 7
fChar : 0
nRig : 18
Flexibility : 0.278
Stereo Centers : 1
TPSA : 83.45
logS : -4.725
logP: 3.215
logD7.4 : 3.222
ABSORPTION
Caco-2 Permeability : -4.737
MDCK Permeability : 0.0000480445
Pgp-inhibitor : 0.146
Pgp-substrate : 0.001
HIA : 0.016
F20% : 0.002
F30% : 0.008
DISTRIBUTION
PPB : 0.791274
VD : 0.679
BBB Penetration : 0.03
Fu : 0.185069
METABOLISM
CYP 1A2 inhibitor : 0.469
CYP 1A2 substrate : 0.94
CYP 2C19 inhibitor : 0.884
CYP 2C19 substrate : 0.894
CYP 2C9 inhibitor : 0.812
CYP 2C9 substrate : 0.94
CYP 2D6 inhibitor : 0.518
CYP 2D6 substrate : 0.92
CYP 3A4 inhibitor : 0.895
CYP 3A4 substrate : 0.791
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MEDICINAL CHEMISTRY
QED : 0.877
SAscore : 2.943
Fsp : 0.316
MCE-18 : 60.04
NPscore : 1.293
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.065
H-HT : 0.209
DILI : 0.915
AMES Toxicity : 0.14
Rat Oral Acute Toxicity : 0.716
FDAMDD : 0.755
Skin Sensitization : 0.296
Carcinogencity : 0.124
Eye Corrosion : 0.003
Eye Irritation : 0.45
Respiratory Toxicity : 0.934
Bioconcentration Factor : 1.577
IGC50 : 5.039
LC50FM : 7.298
LC50DM : 7.086
NR-AR : 0.008
NR-AR-LBD: 0.118
NR-AhR : 0.923
NR-Aromatase : 0.611
NR-ER : 0.276
NR-ER-LBD : 0.108
NR-PPAR-gamma : 0.812
SR-ARE : 0.663
SR-ATAD5 : 0.879
SR-HSE : 0.392
SR-MMP : 0.871
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 : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 10.099
t1/2 : 0.266
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