Chemoinformaics analysis of Ethyl 3-(methylthio)propionate


Molecular Weight 148.227 nRot 4
Heavy Atom Molecular Weight 136.131 nRig 4
Exact Molecular Weight 148.056 nRing 0
Solubility: LogS -2.72 nHRing 0
Solubility: LogP 3.137 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 3 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 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 3 APOL 22.5255
nHD 0 BPOL 17.1025
QED 0.543
Synth 3.962
Natural Product Likeliness 2.717
NR-PPAR-gamma 0.595
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.59
CACO-2 -4.06
MDCK 0.0000179
BBB 0.025
PPB 0.992861
VDSS 1.256
FU 0.0196098
CYP1A2-inh 0.869
CYP1A2-sub 0.127
CYP2c19-inh 0.962
CYP2c19-sub 0.524
CYP2c9-inh 0.915
CYP2c9-sub 0.921
CYP2d6-inh 0.877
CYP2d6-sub 0.064
CYP3a4-inh 0.919
CYP3a4-sub 0.395
CL 9.373
T12 0.627
hERG 0.007
Ames 0.735
ROA 0.764
SkinSen 0.982
Carcinogencity 0.831
EI 0.988
Respiratory 0.946
NR-Aromatase 0.921
Antiviral No
Prediction 0.966479