OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Vicenin 3


Physiochemical Properties
Molecular Weight 564.496 nRot 4
Heavy Atom Molecular Weight 536.272 nRig 3
Exact Molecular Weight 564.148 nRing 5
Solubility: LogS -1.72 nHRing 3
Solubility: LogP 1.866 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 68 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 40 No. of Aromatic Carbocycles 2
nHetero 14 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 2
No. of Carbon atom 26 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 14 No. of Arom Bond 17
nHA 14 APOL 73.3182
nHD 10 BPOL 34.1658
Medicinal Chemistry Properties
QED 0.407
Synth 2.804
Natural Product Likeliness 2.228
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.009
HIA 0.004
CACO-2 -4.33
Distribution
MDCK 0.0000304
BBB 0.898
PPB 0.705656
VDSS 1.629
Metabolism
FU 0.35774
CYP1A2-inh 0.399
CYP1A2-sub 0.516
CYP2c19-inh 0.06
CYP2c19-sub 0.894
CYP2c9-inh 0.029
CYP2c9-sub 0.354
CYP2d6-inh 0.008
CYP2d6-sub 0.793
CYP3a4-inh 0.006
CYP3a4-sub 0.468
Excretion
CL 4.816
T12 0.833
Toxicity
hERG 0.016
Ames 0.433
ROA 0.697
SkinSen 0.957
Carcinogencity 0.628
EI 0.99
Respiratory 0.962
NR-Aromatase 0.004
Antiviral Prediction
Antiviral Yes
Prediction 0.857324
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