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

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Chemoinformaics analysis of Gelsemine


Physiochemical Properties
Molecular Weight 322.408 nRot 1
Heavy Atom Molecular Weight 300.232 nRig 27
Exact Molecular Weight 322.168 nRing 6
Solubility: LogS -3.506 nHRing 3
Solubility: LogP 1.822 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 2
Atoms Count 46 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 5 No. Saturated Carbocycles 2
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 3 APOL 51.8734
nHD 1 BPOL 26.9546
Medicinal Chemistry Properties
QED 0.805
Synth 6.488
Natural Product Likeliness 2.46
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.082
Pgp-sub 0.003
HIA 0.004
CACO-2 -5.009
Distribution
MDCK 0.0000638
BBB 0.99
PPB 0.508373
VDSS 1.256
Metabolism
FU 0.53125
CYP1A2-inh 0.017
CYP1A2-sub 0.873
CYP2c19-inh 0.04
CYP2c19-sub 0.962
CYP2c9-inh 0.028
CYP2c9-sub 0.199
CYP2d6-inh 0.245
CYP2d6-sub 0.872
CYP3a4-inh 0.442
CYP3a4-sub 0.914
Excretion
CL 12.822
T12 0.096
Toxicity
hERG 0.11
Ames 0.032
ROA 0.67
SkinSen 0.066
Carcinogencity 0.34
EI 0.01
Respiratory 0.95
NR-Aromatase 0.01
Antiviral Prediction
Antiviral Yes
Prediction 0.64638
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