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

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Chemoinformaics analysis of Vicine


Physiochemical Properties
Molecular Weight 304.259 nRot 3
Heavy Atom Molecular Weight 288.131 nRig 14
Exact Molecular Weight 304.102 nRing 2
Solubility: LogS -1.928 nHRing 2
Solubility: LogP -3.141 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 4 No. of Arom Atom 6
No. of Oxygen atom 7 No. of Arom Bond 6
nHA 10 APOL 37.3827
nHD 7 BPOL 20.9613
Medicinal Chemistry Properties
QED 0.276
Synth 4.367
Natural Product Likeliness 1.812
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.945
HIA 0.894
CACO-2 -6.424
Distribution
MDCK 0.000451447
BBB 0.909
PPB 0.161808
VDSS 0.355
Metabolism
FU 0.748469
CYP1A2-inh 0.008
CYP1A2-sub 0.076
CYP2c19-inh 0.021
CYP2c19-sub 0.033
CYP2c9-inh 0.001
CYP2c9-sub 0.003
CYP2d6-inh 0
CYP2d6-sub 0.031
CYP3a4-inh 0.003
CYP3a4-sub 0.024
Excretion
CL 1.822
T12 0.799
Toxicity
hERG 0.035
Ames 0.268
ROA 0.782
SkinSen 0.034
Carcinogencity 0.816
EI 0.01
Respiratory 0.593
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.596797
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