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

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Chemoinformaics analysis of Gambiriin A2


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 -3.522 nHRing 1
Solubility: LogP 1.831 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 4.518
Natural Product Likeliness 1.655
NR-PPAR-gamma 0.439
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.071
Pgp-sub 0.005
HIA 0.926
CACO-2 -6.812
Distribution
MDCK 0.00000412
BBB 0.008
PPB 0.830798
VDSS 0.543
Metabolism
FU 0.1725
CYP1A2-inh 0.086
CYP1A2-sub 0.263
CYP2c19-inh 0.019
CYP2c19-sub 0.038
CYP2c9-inh 0.511
CYP2c9-sub 0.7
CYP2d6-inh 0.001
CYP2d6-sub 0.218
CYP3a4-inh 0.074
CYP3a4-sub 0.149
Excretion
CL 17.144
T12 0.83
Toxicity
hERG 0.131
Ames 0.128
ROA 0.125
SkinSen 0.978
Carcinogencity 0.022
EI 0.921
Respiratory 0.02
NR-Aromatase 0.809
Antiviral Prediction
Antiviral Yes
Prediction 0.780731
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