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Plant Name |
Plant List having: 5-hydroxy-3ʹdihydroxy7,8,4ʹ-trimethoxy flavanone | 1 | Vitex negundo |
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Details of : 5-hydroxy-3ʹdihydroxy7,8,4ʹ-trimethoxy flavanone
Canonical Smiles : COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)OC
Inchi Key : RRZRJBICWWNHRB-UHFFFAOYSA-N
IUPAC : 5-hydroxy-7,8-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
Pubchem ID : 14353376
Smiles : COc1ccc(-c2cc(=O)c3c(O)cc(OC)c(OC)c3o2)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 328.09
Volume : 325.865
Density : 1.007
nHA : 6
nHD : 1
nRot : 4
nRing : 3
Max Ring : 10
nHet: 6
fChar : 0
nRig : 18
Flexibility : 0.222
Stereo Centers : 0
TPSA : 78.13
logS : -4.502
logP: 3.58
logD7.4 : 2.998
ABSORPTION
Caco-2 Permeability : -4.633
MDCK Permeability : 0.0000294952
Pgp-inhibitor : 0.981
Pgp-substrate : 0.001
HIA : 0.012
F20% : 0.005
F30% : 0.14
DISTRIBUTION
PPB : 0.854223
VD : 0.81
BBB Penetration : 0.024
Fu : 0.135744
METABOLISM
CYP 1A2 inhibitor : 0.896
CYP 1A2 substrate : 0.965
CYP 2C19 inhibitor : 0.802
CYP 2C19 substrate : 0.278
CYP 2C9 inhibitor : 0.831
CYP 2C9 substrate : 0.919
CYP 2D6 inhibitor : 0.316
CYP 2D6 substrate : 0.917
CYP 3A4 inhibitor : 0.551
CYP 3A4 substrate : 0.459
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MEDICINAL CHEMISTRY
QED : 0.792
SAscore : 2.205
Fsp : 0.167
MCE-18 : 18
NPscore : 1.062
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.038
H-HT : 0.249
DILI : 0.957
AMES Toxicity : 0.674
Rat Oral Acute Toxicity : 0.119
FDAMDD : 0.13
Skin Sensitization : 0.4
Carcinogencity : 0.232
Eye Corrosion : 0.004
Eye Irritation : 0.224
Respiratory Toxicity : 0.443
Bioconcentration Factor : 1.641
IGC50 : 4.19
LC50FM : 5.54
LC50DM : 6.203
NR-AR : 0.028
NR-AR-LBD: 0.034
NR-AhR : 0.957
NR-Aromatase : 0.867
NR-ER : 0.404
NR-ER-LBD : 0.781
NR-PPAR-gamma : 0.785
SR-ARE : 0.874
SR-ATAD5 : 0.851
SR-HSE : 0.123
SR-MMP : 0.839
SR-p53 : 0.895
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 : 5.946
t1/2 : 0.324
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