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Chemoinformaics analysis of Trigoneoside IA


Physiochemical Properties
Molecular Weight 907.057 nRot 12
Heavy Atom Molecular Weight 832.465 nRig 42
Exact Molecular Weight 906.482 nRing 8
Solubility: LogS -1.213 nHRing 4
Solubility: LogP -1.219 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 137 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 63 No. of Aromatic Carbocycles 0
nHetero 19 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 74 No. of Saturated Hetero Cycles 4
No. of Carbon atom 44 No. of Saturated Rings 8
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 19 No. of Arom Bond 0
nHA 19 APOL 138.061
nHD 12 BPOL 86.3893
Medicinal Chemistry Properties
QED 0.093
Synth 6.407
Natural Product Likeliness 2.314
NR-PPAR-gamma 0.083
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.071
Pgp-sub 0.056
HIA 0.999
CACO-2 -5.97
Distribution
MDCK 0.000199692
BBB 0.107
PPB 0.374359
VDSS -0.178
Metabolism
FU 0.109217
CYP1A2-inh 0
CYP1A2-sub 0.062
CYP2c19-inh 0
CYP2c19-sub 0.051
CYP2c9-inh 0
CYP2c9-sub 0.058
CYP2d6-inh 0
CYP2d6-sub 0.102
CYP3a4-inh 0.001
CYP3a4-sub 0.008
Excretion
CL 0.68
T12 0.061
Toxicity
hERG 0.079
Ames 0.073
ROA 0.817
SkinSen 0.009
Carcinogencity 0.021
EI 0.002
Respiratory 0.019
NR-Aromatase 0.654
Antiviral Prediction
Antiviral Yes
Prediction 0.854443
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