Chemoinformaics analysis of propionic acid ester


Molecular Weight 186.251 nRot 5
Heavy Atom Molecular Weight 168.107 nRig 6
Exact Molecular Weight 186.126 nRing 1
Solubility: LogS -1.746 nHRing 1
Solubility: LogP 1.465 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 31.1083
nHD 0 BPOL 22.3977
QED 0.486
Synth 2.613
Natural Product Likeliness 0.318
NR-PPAR-gamma 0.031
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.191
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.468
MDCK 0.0000419
BBB 0.519
PPB 0.42296
VDSS 0.927
FU 0.543946
CYP1A2-inh 0.196
CYP1A2-sub 0.461
CYP2c19-inh 0.126
CYP2c19-sub 0.67
CYP2c9-inh 0.021
CYP2c9-sub 0.147
CYP2d6-inh 0.005
CYP2d6-sub 0.189
CYP3a4-inh 0.027
CYP3a4-sub 0.268
CL 13.113
T12 0.756
hERG 0.086
Ames 0.008
ROA 0.02
SkinSen 0.932
Carcinogencity 0.324
EI 0.832
Respiratory 0.048
NR-Aromatase 0.217
Antiviral No
Prediction 0.88714