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Chemoinformaics analysis of Ethyl crotonate


Physiochemical Properties
Molecular Weight 114.144 nRot 2
Heavy Atom Molecular Weight 104.064 nRig 2
Exact Molecular Weight 114.068 nRing 0
Solubility: LogS -4.234 nHRing 0
Solubility: LogP 4.157 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 2 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 6 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 18.2919
nHD 0 BPOL 12.6361
Medicinal Chemistry Properties
QED 0.339
Synth 2.188
Natural Product Likeliness 1.139
NR-PPAR-gamma 0.1
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.031
HIA 0.002
CACO-2 -4.304
Distribution
MDCK 0.0000285
BBB 0.417
PPB 0.93842
VDSS 0.886
Metabolism
FU 0.0763196
CYP1A2-inh 0.983
CYP1A2-sub 0.32
CYP2c19-inh 0.803
CYP2c19-sub 0.202
CYP2c9-inh 0.581
CYP2c9-sub 0.873
CYP2d6-inh 0.051
CYP2d6-sub 0.181
CYP3a4-inh 0.389
CYP3a4-sub 0.153
Excretion
CL 12.729
T12 0.693
Toxicity
hERG 0.094
Ames 0.014
ROA 0.024
SkinSen 0.947
Carcinogencity 0.477
EI 0.985
Respiratory 0.223
NR-Aromatase 0.044
Antiviral Prediction
Antiviral No
Prediction 0.945276
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