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Chemoinformaics analysis of Ethylgallate


Physiochemical Properties
Molecular Weight 198.174 nRot 2
Heavy Atom Molecular Weight 188.094 nRig 7
Exact Molecular Weight 198.053 nRing 1
Solubility: LogS -1.408 nHRing 0
Solubility: LogP 1.56 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 5 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 5 No. of Arom Bond 6
nHA 5 APOL 25.7079
nHD 3 BPOL 12.6361
Medicinal Chemistry Properties
QED 0.487
Synth 2.025
Natural Product Likeliness 0.499
NR-PPAR-gamma 0.649
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.013
CACO-2 -4.936
Distribution
MDCK 0.000014
BBB 0.124
PPB 0.902825
VDSS 0.392
Metabolism
FU 0.0784289
CYP1A2-inh 0.851
CYP1A2-sub 0.236
CYP2c19-inh 0.062
CYP2c19-sub 0.058
CYP2c9-inh 0.287
CYP2c9-sub 0.431
CYP2d6-inh 0.212
CYP2d6-sub 0.2
CYP3a4-inh 0.165
CYP3a4-sub 0.133
Excretion
CL 17.076
T12 0.934
Toxicity
hERG 0.029
Ames 0.178
ROA 0.01
SkinSen 0.928
Carcinogencity 0.035
EI 0.954
Respiratory 0.116
NR-Aromatase 0.045
Antiviral Prediction
Antiviral No
Prediction 0.884399
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