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

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Chemoinformaics analysis of Gelsemiol


Physiochemical Properties
Molecular Weight 200.234 nRot 2
Heavy Atom Molecular Weight 184.106 nRig 10
Exact Molecular Weight 200.105 nRing 2
Solubility: LogS -0.399 nHRing 1
Solubility: LogP -0.379 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 30 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 10 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 30.5767
nHD 2 BPOL 18.6553
Medicinal Chemistry Properties
QED 0.605
Synth 4.348
Natural Product Likeliness 3.064
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.058
CACO-2 -5.045
Distribution
MDCK 0.000472476
BBB 0.734
PPB 0.0875768
VDSS 0.78
Metabolism
FU 0.79186
CYP1A2-inh 0.027
CYP1A2-sub 0.118
CYP2c19-inh 0.01
CYP2c19-sub 0.589
CYP2c9-inh 0.002
CYP2c9-sub 0.205
CYP2d6-inh 0.001
CYP2d6-sub 0.139
CYP3a4-inh 0.032
CYP3a4-sub 0.386
Excretion
CL 9.099
T12 0.704
Toxicity
hERG 0.012
Ames 0.012
ROA 0.179
SkinSen 0.059
Carcinogencity 0.081
EI 0.128
Respiratory 0.047
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.887087
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