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

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Chemoinformaics analysis of Gambiriin A3


Physiochemical Properties
Molecular Weight 580.542 nRot 6
Heavy Atom Molecular Weight 552.318 nRig 29
Exact Molecular Weight 580.158 nRing 5
Solubility: LogS -3.421 nHRing 1
Solubility: LogP 1.866 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 70 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 42 No. of Aromatic Carbocycles 4
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 12 No. of Arom Bond 24
nHA 12 APOL 78.3942
nHD 11 BPOL 29.8258
Medicinal Chemistry Properties
QED 0.148
Synth 4.492
Natural Product Likeliness 1.653
NR-PPAR-gamma 0.558
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.071
Pgp-sub 0.006
HIA 0.968
CACO-2 -6.872
Distribution
MDCK 0.00000412
BBB 0.008
PPB 0.847925
VDSS 0.517
Metabolism
FU 0.160717
CYP1A2-inh 0.056
CYP1A2-sub 0.234
CYP2c19-inh 0.018
CYP2c19-sub 0.039
CYP2c9-inh 0.52
CYP2c9-sub 0.531
CYP2d6-inh 0.001
CYP2d6-sub 0.21
CYP3a4-inh 0.069
CYP3a4-sub 0.141
Excretion
CL 14.844
T12 0.864
Toxicity
hERG 0.066
Ames 0.225
ROA 0.089
SkinSen 0.977
Carcinogencity 0.026
EI 0.918
Respiratory 0.017
NR-Aromatase 0.729
Antiviral Prediction
Antiviral Yes
Prediction 0.780731
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