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Plant List having: 5- hydroxy-7,3ʹ,4ʹ,5ʹ-tetramethoxyflavone (corymbosin) | 1 | Vitex negundo |
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Details of : 5- hydroxy-7,3ʹ,4ʹ,5ʹ-tetramethoxyflavone (corymbosin)
Canonical Smiles : COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C(=C3)OC)OC)OC)O
Inchi Key : FLCVGMVLNHYJAW-UHFFFAOYSA-N
IUPAC : 5-hydroxy-7-methoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
Pubchem ID : 10970376
Smiles : COc1cc(O)c2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 358.11
Volume : 351.951
Density : 1.018
nHA : 7
nHD : 1
nRot : 5
nRing : 3
Max Ring : 10
nHet: 7
fChar : 0
nRig : 18
Flexibility : 0.278
Stereo Centers : 0
TPSA : 87.36
logS : -4.374
logP: 3.501
logD7.4 : 2.828
ABSORPTION
Caco-2 Permeability : -4.756
MDCK Permeability : 0.0000406421
Pgp-inhibitor : 0.984
Pgp-substrate : 0.005
HIA : 0.017
F20% : 0.007
F30% : 0.086
DISTRIBUTION
PPB : 0.78779
VD : 0.818
BBB Penetration : 0.02
Fu : 0.191793
METABOLISM
CYP 1A2 inhibitor : 0.828
CYP 1A2 substrate : 0.976
CYP 2C19 inhibitor : 0.586
CYP 2C19 substrate : 0.662
CYP 2C9 inhibitor : 0.593
CYP 2C9 substrate : 0.915
CYP 2D6 inhibitor : 0.181
CYP 2D6 substrate : 0.932
CYP 3A4 inhibitor : 0.734
CYP 3A4 substrate : 0.421
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MEDICINAL CHEMISTRY
QED : 0.749
SAscore : 2.296
Fsp : 0.211
MCE-18 : 19
NPscore : 0.976
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.123
H-HT : 0.137
DILI : 0.733
AMES Toxicity : 0.27
Rat Oral Acute Toxicity : 0.106
FDAMDD : 0.456
Skin Sensitization : 0.726
Carcinogencity : 0.022
Eye Corrosion : 0.004
Eye Irritation : 0.285
Respiratory Toxicity : 0.455
Bioconcentration Factor : 2.272
IGC50 : 4.413
LC50FM : 5.558
LC50DM : 6.585
NR-AR : 0.022
NR-AR-LBD: 0.053
NR-AhR : 0.949
NR-Aromatase : 0.834
NR-ER : 0.253
NR-ER-LBD : 0.732
NR-PPAR-gamma : 0.835
SR-ARE : 0.875
SR-ATAD5 : 0.846
SR-HSE : 0.193
SR-MMP : 0.839
SR-p53 : 0.938
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 : 6.2
t1/2 : 0.538
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