Chemoinformaics analysis of PROPIONIC ACID ETHYL ESTER


Molecular Weight 102.133 nRot 2
Heavy Atom Molecular Weight 92.053 nRig 1
Exact Molecular Weight 102.068 nRing 0
Solubility: LogS -0.808 nHRing 0
Solubility: LogP 1.255 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 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 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 2 APOL 16.6219
nHD 0 BPOL 12.6361
QED 0.485
Synth 1.704
Natural Product Likeliness -0.064
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.16
MDCK 0.0000413
BBB 0.989
PPB 0.36641
VDSS 0.693
FU 0.698018
CYP1A2-inh 0.907
CYP1A2-sub 0.535
CYP2c19-inh 0.31
CYP2c19-sub 0.781
CYP2c9-inh 0.035
CYP2c9-sub 0.229
CYP2d6-inh 0.016
CYP2d6-sub 0.28
CYP3a4-inh 0.014
CYP3a4-sub 0.295
CL 9.998
T12 0.852
hERG 0.03
Ames 0.009
ROA 0.022
SkinSen 0.562
Carcinogencity 0.098
EI 0.984
Respiratory 0.066
NR-Aromatase 0.005
Antiviral No
Prediction 0.943276