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Chemoinformaics analysis of Ethyl tiglate


Physiochemical Properties
Molecular Weight 128.171 nRot 2
Heavy Atom Molecular Weight 116.075 nRig 2
Exact Molecular Weight 128.084 nRing 0
Solubility: LogS -4.218 nHRing 0
Solubility: LogP 4.325 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 21.2955
nHD 0 BPOL 14.6425
Medicinal Chemistry Properties
QED 0.339
Synth 2.192
Natural Product Likeliness 1
NR-PPAR-gamma 0.148
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.003
Pgp-sub 0.042
HIA 0.003
CACO-2 -4.305
Distribution
MDCK 0.0000282
BBB 0.567
PPB 0.949038
VDSS 0.957
Metabolism
FU 0.0632917
CYP1A2-inh 0.983
CYP1A2-sub 0.312
CYP2c19-inh 0.722
CYP2c19-sub 0.237
CYP2c9-inh 0.507
CYP2c9-sub 0.879
CYP2d6-inh 0.052
CYP2d6-sub 0.208
CYP3a4-inh 0.323
CYP3a4-sub 0.151
Excretion
CL 12.257
T12 0.765
Toxicity
hERG 0.05
Ames 0.009
ROA 0.098
SkinSen 0.948
Carcinogencity 0.423
EI 0.983
Respiratory 0.169
NR-Aromatase 0.032
Antiviral Prediction
Antiviral No
Prediction 0.951486
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