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Plant List having: Vicinin II (Apigenin-6, 8-di-C-β-D-glucopyranoside) | 1 | Antidesma bunius |
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Details of : Vicinin II (Apigenin-6, 8-di-C-β-D-glucopyranoside)
Canonical Smiles : C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O
Inchi Key : FIAAVMJLAGNUKW-VQVVXJKKSA-N
IUPAC : 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Pubchem ID : 442664
Smiles : O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 594.16
Volume : 543.527
Density : 1.093
nHA : 15
nHD : 11
nRot : 5
nRing : 5
Max Ring : 10
nHet: 15
fChar : 0
nRig : 30
Flexibility : 0.167
Stereo Centers : 10
TPSA : 271.2
logS : -2.522
logP: -1.094
logD7.4 : -0.132
ABSORPTION
Caco-2 Permeability : -6.347
MDCK Permeability : 0.0000858705
Pgp-inhibitor : 0.002
Pgp-substrate : 0.937
HIA : 0.99
F20% : 0.961
F30% : 1
DISTRIBUTION
PPB : 0.735894
VD : 0.886
BBB Penetration : 0.292
Fu : 0.193632
METABOLISM
CYP 1A2 inhibitor : 0.004
CYP 1A2 substrate : 0.012
CYP 2C19 inhibitor : 0.003
CYP 2C19 substrate : 0.057
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.324
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.128
CYP 3A4 inhibitor : 0.003
CYP 3A4 substrate : 0.002
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MEDICINAL CHEMISTRY
QED : 0.147
SAscore : 4.818
Fsp : 0.444
MCE-18 : 122.949
NPscore : 1.514
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.032
H-HT : 0.159
DILI : 0.98
AMES Toxicity : 0.591
Rat Oral Acute Toxicity : 0.222
FDAMDD : 0.002
Skin Sensitization : 0.033
Carcinogencity : 0.029
Eye Corrosion : 0.003
Eye Irritation : 0.003
Respiratory Toxicity : 0.011
Bioconcentration Factor : 0.594
IGC50 : 3.771
LC50FM : 3.915
LC50DM : 5.319
NR-AR : 0.017
NR-AR-LBD: 0.169
NR-AhR : 0.77
NR-Aromatase : 0.955
NR-ER : 0.176
NR-ER-LBD : 0.049
NR-PPAR-gamma : 0.928
SR-ARE : 0.311
SR-ATAD5 : 0.766
SR-HSE : 0.111
SR-MMP : 0.858
SR-p53 : 0.86
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.146
t1/2 : 0.304
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