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Plant List having: 5,3ʹ-dibenzoyloxy-3,6,7,4- teramethoxyflavone | 1 | Vitex negundo |
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Details of : 5,3ʹ-dibenzoyloxy-3,6,7,4- teramethoxyflavone
Canonical Smiles : COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OCC4=CC=CC=C4
Inchi Key : IKRWNGHEONTZGI-UHFFFAOYSA-N
IUPAC : 5,6,7-trimethoxy-2-(4-methoxy-3-phenylmethoxyphenyl)chromen-4-one
Pubchem ID : 7020621
Smiles : COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1OCc1ccccc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 448.15
Volume : 456.557
Density : 0.982
nHA : 7
nHD : 0
nRot : 8
nRing : 4
Max Ring : 10
nHet: 7
fChar : 0
nRig : 24
Flexibility : 0.333
Stereo Centers : 0
TPSA : 76.36
logS : -5.992
logP: 4.293
logD7.4 : 3.425
ABSORPTION
Caco-2 Permeability : -4.715
MDCK Permeability : 0.0000440128
Pgp-inhibitor : 1
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.004
F30% : 0.015
DISTRIBUTION
PPB : 0.904654
VD : 0.481
BBB Penetration : 0.041
Fu : 0.0516337
METABOLISM
CYP 1A2 inhibitor : 0.314
CYP 1A2 substrate : 0.973
CYP 2C19 inhibitor : 0.9
CYP 2C19 substrate : 0.451
CYP 2C9 inhibitor : 0.922
CYP 2C9 substrate : 0.923
CYP 2D6 inhibitor : 0.01
CYP 2D6 substrate : 0.927
CYP 3A4 inhibitor : 0.756
CYP 3A4 substrate : 0.897
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MEDICINAL CHEMISTRY
QED : 0.372
SAscore : 2.287
Fsp : 0.192
MCE-18 : 23
NPscore : 0.477
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.457
H-HT : 0.09
DILI : 0.912
AMES Toxicity : 0.401
Rat Oral Acute Toxicity : 0.078
FDAMDD : 0.127
Skin Sensitization : 0.699
Carcinogencity : 0.14
Eye Corrosion : 0.003
Eye Irritation : 0.06
Respiratory Toxicity : 0.131
Bioconcentration Factor : 2.588
IGC50 : 4.95
LC50FM : 6.757
LC50DM : 6.958
NR-AR : 0.072
NR-AR-LBD: 0.077
NR-AhR : 0.924
NR-Aromatase : 0.79
NR-ER : 0.277
NR-ER-LBD : 0.528
NR-PPAR-gamma : 0.156
SR-ARE : 0.876
SR-ATAD5 : 0.835
SR-HSE : 0.221
SR-MMP : 0.78
SR-p53 : 0.93
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 : 0
EXCRETION
CL : 5.294
t1/2 : 0.24
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