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

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Chemoinformaics analysis of Gelsevirine


Physiochemical Properties
Molecular Weight 352.434 nRot 2
Heavy Atom Molecular Weight 328.242 nRig 27
Exact Molecular Weight 352.179 nRing 6
Solubility: LogS -4.193 nHRing 3
Solubility: LogP 1.805 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 2
Atoms Count 50 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 5 No. Saturated Carbocycles 2
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 2
No. of Carbon atom 21 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 4 APOL 55.679
nHD 0 BPOL 30.697
Medicinal Chemistry Properties
QED 0.764
Synth 6.713
Natural Product Likeliness 2.783
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.977
Pgp-sub 0.002
HIA 0.01
CACO-2 -4.88
Distribution
MDCK 0.0000449
BBB 0.988
PPB 0.32986
VDSS 1.077
Metabolism
FU 0.580079
CYP1A2-inh 0.013
CYP1A2-sub 0.949
CYP2c19-inh 0.032
CYP2c19-sub 0.974
CYP2c9-inh 0.027
CYP2c9-sub 0.259
CYP2d6-inh 0.076
CYP2d6-sub 0.771
CYP3a4-inh 0.681
CYP3a4-sub 0.933
Excretion
CL 11.862
T12 0.036
Toxicity
hERG 0.112
Ames 0.613
ROA 0.736
SkinSen 0.083
Carcinogencity 0.701
EI 0.01
Respiratory 0.931
NR-Aromatase 0.859
Antiviral Prediction
Antiviral No
Prediction 0.595658
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