Chemoinformaics analysis of Propionic acid


Molecular Weight 74.079 nRot 1
Heavy Atom Molecular Weight 68.031 nRig 1
Exact Molecular Weight 74.0368 nRing 0
Solubility: LogS -6.227 nHRing 0
Solubility: LogP 6.524 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 11 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 5 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 3 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 1 APOL 10.6148
nHD 1 BPOL 6.88724
QED 0.344
Synth 1.742
Natural Product Likeliness 0.454
NR-PPAR-gamma 0.967
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.018
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.732
MDCK 0.0000101
BBB 0.509
PPB 0.982085
VDSS 1.467
FU 0.0132565
CYP1A2-inh 0.324
CYP1A2-sub 0.22
CYP2c19-inh 0.36
CYP2c19-sub 0.067
CYP2c9-inh 0.183
CYP2c9-sub 0.945
CYP2d6-inh 0.047
CYP2d6-sub 0.126
CYP3a4-inh 0.281
CYP3a4-sub 0.056
CL 5.759
T12 0.496
hERG 0.177
Ames 0.006
ROA 0.036
SkinSen 0.839
Carcinogencity 0.043
EI 0.957
Respiratory 0.925
NR-Aromatase 0.069
Antiviral No
Prediction 0.981113