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Chemoinformaics analysis of Ethyl vanillin


Physiochemical Properties
Molecular Weight 166.176 nRot 3
Heavy Atom Molecular Weight 156.096 nRig 7
Exact Molecular Weight 166.063 nRing 1
Solubility: LogS -1.936 nHRing 0
Solubility: LogP 1.535 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 24.1039
nHD 1 BPOL 12.6361
Medicinal Chemistry Properties
QED 0.694
Synth 1.887
Natural Product Likeliness 0.337
NR-PPAR-gamma 0.024
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.017
HIA 0.007
CACO-2 -4.472
Distribution
MDCK 0.0000167
BBB 0.495
PPB 0.887941
VDSS 0.705
Metabolism
FU 0.0768034
CYP1A2-inh 0.965
CYP1A2-sub 0.194
CYP2c19-inh 0.187
CYP2c19-sub 0.206
CYP2c9-inh 0.091
CYP2c9-sub 0.781
CYP2d6-inh 0.031
CYP2d6-sub 0.48
CYP3a4-inh 0.045
CYP3a4-sub 0.269
Excretion
CL 6.641
T12 0.834
Toxicity
hERG 0.031
Ames 0.031
ROA 0.018
SkinSen 0.183
Carcinogencity 0.136
EI 0.985
Respiratory 0.961
NR-Aromatase 0.021
Antiviral Prediction
Antiviral No
Prediction 0.875856
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