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

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Chemoinformaics analysis of Gelsemicine


Physiochemical Properties
Molecular Weight 358.438 nRot 3
Heavy Atom Molecular Weight 332.23 nRig 24
Exact Molecular Weight 358.189 nRing 6
Solubility: LogS -3.628 nHRing 4
Solubility: LogP 2.356 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 52 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 3
No. of Carbon atom 20 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 5 APOL 56.1446
nHD 1 BPOL 33.2994
Medicinal Chemistry Properties
QED 0.896
Synth 6.323
Natural Product Likeliness 2.343
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.982
Pgp-sub 0.158
HIA 0.018
CACO-2 -4.973
Distribution
MDCK 0.0000683
BBB 0.846
PPB 0.128699
VDSS 1.652
Metabolism
FU 0.758575
CYP1A2-inh 0.02
CYP1A2-sub 0.851
CYP2c19-inh 0.299
CYP2c19-sub 0.957
CYP2c9-inh 0.061
CYP2c9-sub 0.226
CYP2d6-inh 0.025
CYP2d6-sub 0.794
CYP3a4-inh 0.713
CYP3a4-sub 0.923
Excretion
CL 8.49
T12 0.057
Toxicity
hERG 0.92
Ames 0.592
ROA 0.476
SkinSen 0.316
Carcinogencity 0.819
EI 0.006
Respiratory 0.913
NR-Aromatase 0.939
Antiviral Prediction
Antiviral No
Prediction 0.731785
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A database of all the medicinal plants having PAN India presence.
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