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Plant Name |
Plant List having: 5,7,8, 3´,4´-Pentamethoxy flavone | 1 | Acacia concinna |
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Details of : 5,7,8, 3´,4´-Pentamethoxy flavone
Canonical Smiles : COC1=C(C2=C(C=C1)C(=O)C=C(O2)C3=CC(=C(C(=C3)OC)OC)OC)OC
Inchi Key : IQXUAKMLDBLFJK-UHFFFAOYSA-N
IUPAC : 7,8-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
Pubchem ID : 24750458
Smiles : COc1cc(-c2cc(=O)c3ccc(OC)c(OC)c3o2)cc(OC)c1OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 372.12
Volume : 369.247
Density : 1.008
nHA : 7
nHD : 0
nRot : 6
nRing : 3
Max Ring : 10
nHet: 7
fChar : 0
nRig : 18
Flexibility : 0.333
Stereo Centers : 0
TPSA : 76.36
logS : -4.765
logP: 3.075
logD7.4 : 2.879
ABSORPTION
Caco-2 Permeability : -4.575
MDCK Permeability : 0.0000549918
Pgp-inhibitor : 0.997
Pgp-substrate : 0.001
HIA : 0.008
F20% : 0.004
F30% : 0.059
DISTRIBUTION
PPB : 0.698225
VD : 0.847
BBB Penetration : 0.132
Fu : 0.255728
METABOLISM
CYP 1A2 inhibitor : 0.364
CYP 1A2 substrate : 0.983
CYP 2C19 inhibitor : 0.49
CYP 2C19 substrate : 0.894
CYP 2C9 inhibitor : 0.504
CYP 2C9 substrate : 0.901
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.933
CYP 3A4 inhibitor : 0.718
CYP 3A4 substrate : 0.708
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MEDICINAL CHEMISTRY
QED : 0.655
SAscore : 2.269
Fsp : 0.25
MCE-18 : 19
NPscore : 0.62
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 : 0.066
H-HT : 0.138
DILI : 0.931
AMES Toxicity : 0.267
Rat Oral Acute Toxicity : 0.14
FDAMDD : 0.07
Skin Sensitization : 0.312
Carcinogencity : 0.057
Eye Corrosion : 0.003
Eye Irritation : 0.022
Respiratory Toxicity : 0.259
Bioconcentration Factor : 2.529
IGC50 : 3.953
LC50FM : 5.731
LC50DM : 6.72
NR-AR : 0.171
NR-AR-LBD: 0.06
NR-AhR : 0.897
NR-Aromatase : 0.84
NR-ER : 0.05
NR-ER-LBD : 0.136
NR-PPAR-gamma : 0.01
SR-ARE : 0.867
SR-ATAD5 : 0.919
SR-HSE : 0.061
SR-MMP : 0.551
SR-p53 : 0.885
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 6.633
t1/2 : 0.457
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