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Chemoinformaics analysis of Vanicoside A


Physiochemical Properties
Molecular Weight 998.94 nRot 19
Heavy Atom Molecular Weight 948.54 nRig 44
Exact Molecular Weight 998.284 nRing 6
Solubility: LogS -3.577 nHRing 2
Solubility: LogP 4.379 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 122 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 72 No. of Aromatic Carbocycles 4
nHetero 21 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 2
No. of Carbon atom 51 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 21 No. of Arom Bond 24
nHA 21 APOL 135.352
nHD 7 BPOL 70.1244
Medicinal Chemistry Properties
QED 0.04
Synth 5.564
Natural Product Likeliness 1.073
NR-PPAR-gamma 0.989
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.036
Pgp-sub 0.985
HIA 0.98
CACO-2 -6.183
Distribution
MDCK 0.000045
BBB 0.014
PPB 1.02104
VDSS 0.342
Metabolism
FU 0.0147127
CYP1A2-inh 0.066
CYP1A2-sub 0.011
CYP2c19-inh 0.612
CYP2c19-sub 0.049
CYP2c9-inh 0.693
CYP2c9-sub 0.839
CYP2d6-inh 0.76
CYP2d6-sub 0.296
CYP3a4-inh 0.81
CYP3a4-sub 0.291
Excretion
CL 4.367
T12 0.951
Toxicity
hERG 0.148
Ames 0.334
ROA 0.074
SkinSen 0.987
Carcinogencity 0.13
EI 0.031
Respiratory 0.009
NR-Aromatase 0.794
Antiviral Prediction
Antiviral Yes
Prediction 0.869918
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