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Plant Name |
Plant List having: 5-hydroxy-3,6,7,3ʹ4ʹ-pentamethoxy flavone | 1 | Vitex negundo |
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Details of : 5-hydroxy-3,6,7,3ʹ4ʹ-pentamethoxy flavone
Canonical Smiles : COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)OC)OC)OC)OC
Inchi Key : NPMMYTVKEWLZKD-UHFFFAOYSA-N
IUPAC : 2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7,8-trimethoxychromen-4-one
Pubchem ID : 10200272
Smiles : COc1ccc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2OC)cc1OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 388.12
Volume : 378.037
Density : 1.027
nHA : 8
nHD : 1
nRot : 6
nRing : 3
Max Ring : 10
nHet: 8
fChar : 0
nRig : 18
Flexibility : 0.333
Stereo Centers : 0
TPSA : 96.59
logS : -4.353
logP: 2.876
logD7.4 : 2.794
ABSORPTION
Caco-2 Permeability : -4.641
MDCK Permeability : 0.00003644
Pgp-inhibitor : 0.999
Pgp-substrate : 0
HIA : 0.014
F20% : 0.002
F30% : 0.004
DISTRIBUTION
PPB : 0.739905
VD : 0.922
BBB Penetration : 0.017
Fu : 0.28569
METABOLISM
CYP 1A2 inhibitor : 0.374
CYP 1A2 substrate : 0.984
CYP 2C19 inhibitor : 0.378
CYP 2C19 substrate : 0.821
CYP 2C9 inhibitor : 0.606
CYP 2C9 substrate : 0.905
CYP 2D6 inhibitor : 0.028
CYP 2D6 substrate : 0.9
CYP 3A4 inhibitor : 0.508
CYP 3A4 substrate : 0.661
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MEDICINAL CHEMISTRY
QED : 0.688
SAscore : 2.39
Fsp : 0.25
MCE-18 : 20
NPscore : 1.103
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 : 0.03
H-HT : 0.133
DILI : 0.977
AMES Toxicity : 0.431
Rat Oral Acute Toxicity : 0.272
FDAMDD : 0.028
Skin Sensitization : 0.123
Carcinogencity : 0.045
Eye Corrosion : 0.003
Eye Irritation : 0.079
Respiratory Toxicity : 0.221
Bioconcentration Factor : 1.665
IGC50 : 3.546
LC50FM : 5.559
LC50DM : 6.136
NR-AR : 0.259
NR-AR-LBD: 0.091
NR-AhR : 0.922
NR-Aromatase : 0.878
NR-ER : 0.045
NR-ER-LBD : 0.398
NR-PPAR-gamma : 0.501
SR-ARE : 0.807
SR-ATAD5 : 0.867
SR-HSE : 0.034
SR-MMP : 0.805
SR-p53 : 0.904
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.078
t1/2 : 0.707
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