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

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Chemoinformaics analysis of Vobtusine


Physiochemical Properties
Molecular Weight 718.895 nRot 2
Heavy Atom Molecular Weight 668.495 nRig 59
Exact Molecular Weight 718.373 nRing 13
Solubility: LogS -4.223 nHRing 9
Solubility: LogP 3.015 No. of Aliphatic Rings 11
Acid Count 0 No. of Aromatic Rings 2
Base Count 2 No. of Aliphatic Carbocycles Rings 2
Atoms Count 103 No. of Aliphatic Hetero Cycles 9
No. of Heavy Atom 53 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 7
No. of Carbon atom 43 No. of Saturated Rings 8
No. of Nitrogen atom 4 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 10 APOL 114.362
nHD 2 BPOL 63.6724
Medicinal Chemistry Properties
QED 0.459
Synth 7.271
Natural Product Likeliness 1.489
NR-PPAR-gamma 0.232
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.879
Pgp-sub 0.739
HIA 0.006
CACO-2 -5.366
Distribution
MDCK 0.0000299
BBB 0.857
PPB 0.680325
VDSS 3.645
Metabolism
FU 0.373183
CYP1A2-inh 0.004
CYP1A2-sub 0.42
CYP2c19-inh 0.009
CYP2c19-sub 0.956
CYP2c9-inh 0.025
CYP2c9-sub 0.025
CYP2d6-inh 0.454
CYP2d6-sub 0.839
CYP3a4-inh 0.921
CYP3a4-sub 0.937
Excretion
CL 5.789
T12 0.039
Toxicity
hERG 0.985
Ames 0.899
ROA 0.996
SkinSen 0.711
Carcinogencity 0.876
EI 0.006
Respiratory 0.893
NR-Aromatase 0.89
Antiviral Prediction
Antiviral Yes
Prediction 0.888008
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A database of all the medicinal plants having PAN India presence.
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