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

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Chemoinformaics analysis of Vobasine


Physiochemical Properties
Molecular Weight 352.434 nRot 1
Heavy Atom Molecular Weight 328.242 nRig 24
Exact Molecular Weight 352.179 nRing 4
Solubility: LogS -3.748 nHRing 2
Solubility: LogP 3.399 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 50 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 3 No. of Arom Bond 10
nHA 4 APOL 55.679
nHD 1 BPOL 29.829
Medicinal Chemistry Properties
QED 0.633
Synth 4.575
Natural Product Likeliness 1.661
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.745
Pgp-sub 0.012
HIA 0.007
CACO-2 -4.638
Distribution
MDCK 0.0000214
BBB 0.98
PPB 0.703807
VDSS 1.69
Metabolism
FU 0.379585
CYP1A2-inh 0.637
CYP1A2-sub 0.611
CYP2c19-inh 0.394
CYP2c19-sub 0.915
CYP2c9-inh 0.074
CYP2c9-sub 0.524
CYP2d6-inh 0.836
CYP2d6-sub 0.877
CYP3a4-inh 0.609
CYP3a4-sub 0.832
Excretion
CL 14.048
T12 0.159
Toxicity
hERG 0.013
Ames 0.015
ROA 0.91
SkinSen 0.12
Carcinogencity 0.876
EI 0.011
Respiratory 0.984
NR-Aromatase 0.007
Antiviral Prediction
Antiviral No
Prediction 0.563022
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A database of all the medicinal plants having PAN India presence.
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