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

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Chemoinformaics analysis of Bargustanine


Physiochemical Properties
Molecular Weight 522.598 nRot 6
Heavy Atom Molecular Weight 488.326 nRig 28
Exact Molecular Weight 522.237 nRing 5
Solubility: LogS -3.333 nHRing 2
Solubility: LogP 2.412 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 72 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 38 No. of Aromatic Carbocycles 3
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 18
No. of Oxygen atom 7 No. of Arom Bond 18
nHA 9 APOL 78.915
nHD 4 BPOL 42.737
Medicinal Chemistry Properties
QED 0.358
Synth 3.799
Natural Product Likeliness 0.861
NR-PPAR-gamma 0.136
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.492
Pgp-sub 0.061
HIA 0.179
CACO-2 -5.654
Distribution
MDCK 0.0000111
BBB 0.511
PPB 0.662762
VDSS 1.397
Metabolism
FU 0.314239
CYP1A2-inh 0.04
CYP1A2-sub 0.942
CYP2c19-inh 0.02
CYP2c19-sub 0.868
CYP2c9-inh 0.01
CYP2c9-sub 0.299
CYP2d6-inh 0.023
CYP2d6-sub 0.918
CYP3a4-inh 0.003
CYP3a4-sub 0.931
Excretion
CL 11.971
T12 0.756
Toxicity
hERG 0.471
Ames 0.097
ROA 0.326
SkinSen 0.94
Carcinogencity 0.03
EI 0.006
Respiratory 0.762
NR-Aromatase 0.267
Antiviral Prediction
Antiviral Yes
Prediction 0.891501
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A database of all the medicinal plants having PAN India presence.
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