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Plant List having: 5,3-Dihexanoyl 3,6,7,4- tetramethoxyflavone | 1 | Vitex negundo |
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Details of : 5,3-Dihexanoyl 3,6,7,4- tetramethoxyflavone
Canonical Smiles : COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C(=C3)O)OC)O)O)OC
Inchi Key : NZFZOWRVVVZRJU-UHFFFAOYSA-N
IUPAC : 2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-3,6,7-trimethoxychromen-4-one
Pubchem ID : 5496474
Smiles : COc1cc2oc(-c3cc(O)c(OC)c(O)c3)c(OC)c(=O)c2c(O)c1OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 390.1
Volume : 369.531
Density : 1.056
nHA : 9
nHD : 3
nRot : 5
nRing : 3
Max Ring : 10
nHet: 9
fChar : 0
nRig : 18
Flexibility : 0.278
Stereo Centers : 0
TPSA : 127.82
logS : -3.777
logP: 2.606
logD7.4 : 2.4
ABSORPTION
Caco-2 Permeability : -5.007
MDCK Permeability : 0.0000186674
Pgp-inhibitor : 0.998
Pgp-substrate : 0.002
HIA : 0.053
F20% : 0.004
F30% : 0.002
DISTRIBUTION
PPB : 0.86043
VD : 0.835
BBB Penetration : 0.003
Fu : 0.262182
METABOLISM
CYP 1A2 inhibitor : 0.586
CYP 1A2 substrate : 0.978
CYP 2C19 inhibitor : 0.065
CYP 2C19 substrate : 0.131
CYP 2C9 inhibitor : 0.571
CYP 2C9 substrate : 0.75
CYP 2D6 inhibitor : 0.077
CYP 2D6 substrate : 0.325
CYP 3A4 inhibitor : 0.44
CYP 3A4 substrate : 0.273
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MEDICINAL CHEMISTRY
QED : 0.602
SAscore : 2.71
Fsp : 0.211
MCE-18 : 21
NPscore : 1.398
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 : 0.18
H-HT : 0.075
DILI : 0.954
AMES Toxicity : 0.28
Rat Oral Acute Toxicity : 0.249
FDAMDD : 0.094
Skin Sensitization : 0.649
Carcinogencity : 0.018
Eye Corrosion : 0.003
Eye Irritation : 0.872
Respiratory Toxicity : 0.213
Bioconcentration Factor : 1.418
IGC50 : 3.505
LC50FM : 4.761
LC50DM : 6.412
NR-AR : 0.04
NR-AR-LBD: 0.11
NR-AhR : 0.937
NR-Aromatase : 0.869
NR-ER : 0.344
NR-ER-LBD : 0.753
NR-PPAR-gamma : 0.932
SR-ARE : 0.761
SR-ATAD5 : 0.868
SR-HSE : 0.339
SR-MMP : 0.929
SR-p53 : 0.959
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 8
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.544
t1/2 : 0.85
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