Chemoinformaics analysis of Propionic-Aldehyde
Molecular Weight | 58.08 | nRot | 1 |
Heavy Atom Molecular Weight | 52.032 | nRig | 1 |
Exact Molecular Weight | 58.0419 | nRing | 0 |
Solubility: LogS | 0.861 | nHRing | 0 |
Solubility: LogP | 0.272 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 10 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 4 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | 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 | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 9.81276 |
nHD | 0 | BPOL | 6.88724 |
QED | 0.403 |
Synth | 2.626 |
Natural Product Likeliness | 1.072 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.028 |
HIA | 0.005 |
CACO-2 | -4.208 |
MDCK | 0.0000324 |
BBB | 0.936 |
PPB | 0.322902 |
VDSS | 1.021 |
FU | 0.809176 |
CYP1A2-inh | 0.225 |
CYP1A2-sub | 0.502 |
CYP2c19-inh | 0.033 |
CYP2c19-sub | 0.702 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.442 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.578 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.209 |
CL | 8.775 |
T12 | 0.76 |
hERG | 0.054 |
Ames | 0.548 |
ROA | 0.198 |
SkinSen | 0.946 |
Carcinogencity | 0.04 |
EI | 0.994 |
Respiratory | 0.959 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.934361 |