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Plant List having: 5,3ʹ-Dipropanyloxy-3,6,7,4ʹ- tetramethoxyflavone | 1 | Vitex negundo |
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Details of : 5,3ʹ-Dipropanyloxy-3,6,7,4ʹ- tetramethoxyflavone
Canonical Smiles : COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)O
Inchi Key : LYLDPYNWDVVPIQ-UHFFFAOYSA-N
IUPAC : 2-(3-hydroxy-4-methoxyphenyl)-5,6,7-trimethoxychromen-4-one
Pubchem ID : 7020615
Smiles : COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1O
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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 : -3.998
logP: 2.941
logD7.4 : 2.621
ABSORPTION
Caco-2 Permeability : -4.644
MDCK Permeability : 0.0000316285
Pgp-inhibitor : 0.989
Pgp-substrate : 0.001
HIA : 0.01
F20% : 0.005
F30% : 0.013
DISTRIBUTION
PPB : 0.816707
VD : 0.76
BBB Penetration : 0.04
Fu : 0.201609
METABOLISM
CYP 1A2 inhibitor : 0.624
CYP 1A2 substrate : 0.979
CYP 2C19 inhibitor : 0.651
CYP 2C19 substrate : 0.652
CYP 2C9 inhibitor : 0.699
CYP 2C9 substrate : 0.898
CYP 2D6 inhibitor : 0.095
CYP 2D6 substrate : 0.917
CYP 3A4 inhibitor : 0.642
CYP 3A4 substrate : 0.598
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MEDICINAL CHEMISTRY
QED : 0.749
SAscore : 2.341
Fsp : 0.211
MCE-18 : 19
NPscore : 1.081
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.203
H-HT : 0.095
DILI : 0.696
AMES Toxicity : 0.343
Rat Oral Acute Toxicity : 0.174
FDAMDD : 0.124
Skin Sensitization : 0.521
Carcinogencity : 0.035
Eye Corrosion : 0.003
Eye Irritation : 0.46
Respiratory Toxicity : 0.406
Bioconcentration Factor : 2.442
IGC50 : 4.19
LC50FM : 5.39
LC50DM : 6.708
NR-AR : 0.046
NR-AR-LBD: 0.07
NR-AhR : 0.952
NR-Aromatase : 0.847
NR-ER : 0.23
NR-ER-LBD : 0.744
NR-PPAR-gamma : 0.724
SR-ARE : 0.879
SR-ATAD5 : 0.832
SR-HSE : 0.381
SR-MMP : 0.88
SR-p53 : 0.927
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 4.965
t1/2 : 0.566
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