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Plant Name |
Plant List having: 5,3-dihydroxy- 7,8,4- trimethoxy flavanone | 1 | Vitex negundo |
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Details of : 5,3-dihydroxy- 7,8,4- trimethoxy flavanone
Canonical Smiles : COC1=C(C=C(C=C1)C2CC(=O)C3=C(O2)C(=C(C=C3O)OC)OC)O
Inchi Key : MMTSVOIHKKKIHX-UHFFFAOYSA-N
IUPAC : 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7,8-dimethoxy-2,3-dihydrochromen-4-one
Pubchem ID : 13871369
Smiles : COC1=C(C=C(C=C1)C2CC(=O)C3=C(O2)C(=C(C=C3O)OC)OC)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 346.11
Volume : 337.291
Density : 1.026
nHA : 7
nHD : 2
nRot : 4
nRing : 3
Max Ring : 10
nHet: 7
fChar : 0
nRig : 18
Flexibility : 0.222
Stereo Centers : 1
TPSA : 94.45
logS : -3.932
logP: 2.631
logD7.4 : 2.739
ABSORPTION
Caco-2 Permeability : -4.759
MDCK Permeability : 0.0000149319
Pgp-inhibitor : 0.281
Pgp-substrate : 0.001
HIA : 0.012
F20% : 0.002
F30% : 0.001
DISTRIBUTION
PPB : 0.941636
VD : 0.594
BBB Penetration : 0.031
Fu : 0.112982
METABOLISM
CYP 1A2 inhibitor : 0.283
CYP 1A2 substrate : 0.92
CYP 2C19 inhibitor : 0.691
CYP 2C19 substrate : 0.597
CYP 2C9 inhibitor : 0.765
CYP 2C9 substrate : 0.853
CYP 2D6 inhibitor : 0.331
CYP 2D6 substrate : 0.727
CYP 3A4 inhibitor : 0.748
CYP 3A4 substrate : 0.651
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MEDICINAL CHEMISTRY
QED : 0.879
SAscore : 2.97
Fsp : 0.278
MCE-18 : 60.304
NPscore : 1.618
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 4
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.123
H-HT : 0.228
DILI : 0.824
AMES Toxicity : 0.051
Rat Oral Acute Toxicity : 0.803
FDAMDD : 0.409
Skin Sensitization : 0.858
Carcinogencity : 0.232
Eye Corrosion : 0.003
Eye Irritation : 0.726
Respiratory Toxicity : 0.828
Bioconcentration Factor : 1.316
IGC50 : 4.529
LC50FM : 6.723
LC50DM : 7.011
NR-AR : 0.012
NR-AR-LBD: 0.153
NR-AhR : 0.878
NR-Aromatase : 0.407
NR-ER : 0.322
NR-ER-LBD : 0.261
NR-PPAR-gamma : 0.875
SR-ARE : 0.631
SR-ATAD5 : 0.783
SR-HSE : 0.733
SR-MMP : 0.904
SR-p53 : 0.853
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 9
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 9.653
t1/2 : 0.511
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