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

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Chemoinformaics analysis of (+)-Alpha-Viniferin


Physiochemical Properties
Molecular Weight 678.693 nRot 3
Heavy Atom Molecular Weight 648.453 nRig 51
Exact Molecular Weight 678.189 nRing 10
Solubility: LogS -2.996 nHRing 3
Solubility: LogP 6.165 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 6
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 81 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 51 No. of Aromatic Carbocycles 6
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 42 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 36
No. of Oxygen atom 9 No. of Arom Bond 36
nHA 9 APOL 97.3618
nHD 6 BPOL 35.3042
Medicinal Chemistry Properties
QED 0.109
Synth 4.807
Natural Product Likeliness 0.729
NR-PPAR-gamma 0.871
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.452
Pgp-sub 0
HIA 0.929
CACO-2 -6.044
Distribution
MDCK 0.00000689
BBB 0.002
PPB 0.97042
VDSS 1.043
Metabolism
FU 0.0367188
CYP1A2-inh 0.013
CYP1A2-sub 0.692
CYP2c19-inh 0.967
CYP2c19-sub 0.087
CYP2c9-inh 0.876
CYP2c9-sub 0.997
CYP2d6-inh 0.503
CYP2d6-sub 0.899
CYP3a4-inh 0.62
CYP3a4-sub 0.779
Excretion
CL 3.985
T12 0.055
Toxicity
hERG 0.055
Ames 0.221
ROA 0.992
SkinSen 0.578
Carcinogencity 0.06
EI 0.881
Respiratory 0.026
NR-Aromatase 0.974
Antiviral Prediction
Antiviral Yes
Prediction 0.898255
OSADHI

A database of all the medicinal plants having PAN India presence.
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