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Plant Name |
Plant List having: 5-hydroxy-3,7,3ʹ,4ʹ-tetramethoxy flavones | 1 | Vitex negundo |
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Details of : 5-hydroxy-3,7,3ʹ,4ʹ-tetramethoxy flavones
Canonical Smiles : COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O)OC
Inchi Key : HIXDQWDOVZUNNA-UHFFFAOYSA-N
IUPAC : 2-(3,4-dimethoxyphenyl)-5-hydroxy-7-methoxychromen-4-one
Pubchem ID : 5272653
Smiles : COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(OC)c3)oc2c1
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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 : -4.421
logP: 3.615
logD7.4 : 2.889
ABSORPTION
Caco-2 Permeability : -4.733
MDCK Permeability : 0.0000313409
Pgp-inhibitor : 0.933
Pgp-substrate : 0.018
HIA : 0.017
F20% : 0.009
F30% : 0.839
DISTRIBUTION
PPB : 0.872719
VD : 0.785
BBB Penetration : 0.034
Fu : 0.113115
METABOLISM
CYP 1A2 inhibitor : 0.957
CYP 1A2 substrate : 0.966
CYP 2C19 inhibitor : 0.794
CYP 2C19 substrate : 0.295
CYP 2C9 inhibitor : 0.726
CYP 2C9 substrate : 0.925
CYP 2D6 inhibitor : 0.481
CYP 2D6 substrate : 0.939
CYP 3A4 inhibitor : 0.799
CYP 3A4 substrate : 0.346
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MEDICINAL CHEMISTRY
QED : 0.792
SAscore : 2.148
Fsp : 0.167
MCE-18 : 18
NPscore : 0.863
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 : 0.052
H-HT : 0.171
DILI : 0.889
AMES Toxicity : 0.484
Rat Oral Acute Toxicity : 0.063
FDAMDD : 0.451
Skin Sensitization : 0.649
Carcinogencity : 0.039
Eye Corrosion : 0.004
Eye Irritation : 0.471
Respiratory Toxicity : 0.58
Bioconcentration Factor : 1.843
IGC50 : 4.572
LC50FM : 5.569
LC50DM : 6.409
NR-AR : 0.022
NR-AR-LBD: 0.035
NR-AhR : 0.946
NR-Aromatase : 0.834
NR-ER : 0.606
NR-ER-LBD : 0.802
NR-PPAR-gamma : 0.824
SR-ARE : 0.896
SR-ATAD5 : 0.869
SR-HSE : 0.211
SR-MMP : 0.844
SR-p53 : 0.923
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 : 6.627
t1/2 : 0.509
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