Chemoinformaics analysis of Ethyl acrylate


Molecular Weight 100.117 nRot 2
Heavy Atom Molecular Weight 92.053 nRig 1
Exact Molecular Weight 100.052 nRing 0
Solubility: LogS -4.137 nHRing 0
Solubility: LogP 3.987 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 15 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 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 2 APOL 15.2883
nHD 0 BPOL 10.6297
QED 0.451
Synth 1.779
Natural Product Likeliness 0.316
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.081
Pgp-sub 0.003
HIA 0.002
CACO-2 -4.312
MDCK 0.0000286
BBB 0.669
PPB 0.918178
VDSS 0.558
FU 0.0733413
CYP1A2-inh 0.97
CYP1A2-sub 0.388
CYP2c19-inh 0.788
CYP2c19-sub 0.524
CYP2c9-inh 0.79
CYP2c9-sub 0.905
CYP2d6-inh 0.016
CYP2d6-sub 0.078
CYP3a4-inh 0.148
CYP3a4-sub 0.197
CL 11.902
T12 0.706
hERG 0.052
Ames 0.006
ROA 0.061
SkinSen 0.854
Carcinogencity 0.264
EI 0.983
Respiratory 0.252
NR-Aromatase 0.009
Antiviral No
Prediction 0.945861