Chemoinformaics analysis of Ethyl 3-mercaptopropionate


Molecular Weight 134.2 nRot 3
Heavy Atom Molecular Weight 124.12 nRig 1
Exact Molecular Weight 134.04 nRing 0
Solubility: LogS -1.511 nHRing 0
Solubility: LogP 1.248 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 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 5 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 19.5219
nHD 1 BPOL 15.0961
QED 0.458
Synth 2.255
Natural Product Likeliness -0.344
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.01
CACO-2 -4.358
MDCK 0.0000302
BBB 0.311
PPB 0.822138
VDSS 0.623
FU 0.366307
CYP1A2-inh 0.662
CYP1A2-sub 0.343
CYP2c19-inh 0.139
CYP2c19-sub 0.569
CYP2c9-inh 0.013
CYP2c9-sub 0.361
CYP2d6-inh 0.009
CYP2d6-sub 0.332
CYP3a4-inh 0.01
CYP3a4-sub 0.266
CL 12.042
T12 0.901
hERG 0.007
Ames 0.889
ROA 0.31
SkinSen 0.594
Carcinogencity 0.76
EI 0.982
Respiratory 0.166
NR-Aromatase 0.008
Antiviral No
Prediction 0.964777