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Plant Name |
Plant List having: 3,-dimethoxyflavone; Luteolin | 1 | Pongamia pinnata |
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Details of : 3,-dimethoxyflavone; Luteolin
Canonical Smiles : COC1=CC(=CC2=C1C(=O)C=C(O2)C3=CC(=C(C=C3)O)OC)O
Inchi Key : JDMXMMBASFOTIF-UHFFFAOYSA-N
IUPAC : 7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-methoxychromen-4-one
Pubchem ID : 13964549
Smiles : COC1=CC(=CC2=C1C(=O)C=C(O2)C3=CC(=C(C=C3)O)OC)O
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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 : -3.792
logP: 3.16
logD7.4 : 2.756
ABSORPTION
Caco-2 Permeability : -4.818
MDCK Permeability : 0.000014997
Pgp-inhibitor : 0.009
Pgp-substrate : 0.956
HIA : 0.032
F20% : 0.053
F30% : 0.986
DISTRIBUTION
PPB : 0.921302
VD : 0.821
BBB Penetration : 0.014
Fu : 0.107315
METABOLISM
CYP 1A2 inhibitor : 0.97
CYP 1A2 substrate : 0.947
CYP 2C19 inhibitor : 0.732
CYP 2C19 substrate : 0.068
CYP 2C9 inhibitor : 0.685
CYP 2C9 substrate : 0.929
CYP 2D6 inhibitor : 0.657
CYP 2D6 substrate : 0.921
CYP 3A4 inhibitor : 0.807
CYP 3A4 substrate : 0.208
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MEDICINAL CHEMISTRY
QED : 0.772
SAscore : 2.304
Fsp : 0.118
MCE-18 : 18
NPscore : 1.306
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 : 0.04
H-HT : 0.075
DILI : 0.812
AMES Toxicity : 0.457
Rat Oral Acute Toxicity : 0.041
FDAMDD : 0.774
Skin Sensitization : 0.727
Carcinogencity : 0.071
Eye Corrosion : 0.006
Eye Irritation : 0.918
Respiratory Toxicity : 0.523
Bioconcentration Factor : 1.39
IGC50 : 4.584
LC50FM : 5.216
LC50DM : 6.139
NR-AR : 0.016
NR-AR-LBD: 0.067
NR-AhR : 0.972
NR-Aromatase : 0.881
NR-ER : 0.888
NR-ER-LBD : 0.939
NR-PPAR-gamma : 0.895
SR-ARE : 0.913
SR-ATAD5 : 0.861
SR-HSE : 0.723
SR-MMP : 0.948
SR-p53 : 0.926
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 : 7.5
t1/2 : 0.844
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