Chemoinformaics analysis of Methyl propionate


Molecular Weight 88.106 nRot 1
Heavy Atom Molecular Weight 80.042 nRig 1
Exact Molecular Weight 88.0524 nRing 0
Solubility: LogS -2.33 nHRing 0
Solubility: LogP 2.468 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 14 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 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 4 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 13.6183
nHD 0 BPOL 10.6297
QED 0.566
Synth 1.64
Natural Product Likeliness 0.086
NR-PPAR-gamma 0.102
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.005
Pgp-sub 0.016
HIA 0.002
CACO-2 -4.563
MDCK 0.000031
BBB 0.999
PPB 0.871972
VDSS 0.719
FU 0.223883
CYP1A2-inh 0.83
CYP1A2-sub 0.715
CYP2c19-inh 0.17
CYP2c19-sub 0.107
CYP2c9-inh 0.17
CYP2c9-sub 0.642
CYP2d6-inh 0.015
CYP2d6-sub 0.148
CYP3a4-inh 0.031
CYP3a4-sub 0.092
CL 7.818
T12 0.266
hERG 0.089
Ames 0.016
ROA 0.035
SkinSen 0.544
Carcinogencity 0.129
EI 0.935
Respiratory 0.035
NR-Aromatase 0.006
Antiviral No
Prediction 0.984927