Chemoinformaics analysis of Ethyl propionate


Molecular Weight 102.133 nRot 2
Heavy Atom Molecular Weight 92.053 nRig 6
Exact Molecular Weight 102.068 nRing 0
Solubility: LogS -6.94 nHRing 0
Solubility: LogP 7.625 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 0.424
Synth 2.214
Natural Product Likeliness 0.499
NR-PPAR-gamma 0.076
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.309
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.521
MDCK 0.00000868
BBB 0.252
PPB 0.985238
VDSS 2.534
FU 0.00969732
CYP1A2-inh 0.593
CYP1A2-sub 0.46
CYP2c19-inh 0.602
CYP2c19-sub 0.212
CYP2c9-inh 0.406
CYP2c9-sub 0.944
CYP2d6-inh 0.158
CYP2d6-sub 0.136
CYP3a4-inh 0.449
CYP3a4-sub 0.214
CL 5.298
T12 0.055
hERG 0.175
Ames 0.011
ROA 0.099
SkinSen 0.932
Carcinogencity 0.065
EI 0.989
Respiratory 0.18
NR-Aromatase 0.029
Antiviral No
Prediction 0.943276