Chemoinformaics analysis of 2-Propenoic acid
Molecular Weight | 72.063 | nRot | 1 |
Heavy Atom Molecular Weight | 68.031 | nRig | 2 |
Exact Molecular Weight | 72.0211 | nRing | 0 |
Solubility: LogS | 0.656 | nHRing | 0 |
Solubility: LogP | 0.186 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 9 | 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 | 4 | 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 | 9.28117 |
nHD | 1 | BPOL | 4.88083 |
QED | 0.451 |
Synth | 2.274 |
Natural Product Likeliness | 1.116 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.035 |
HIA | 0.014 |
CACO-2 | -4.974 |
MDCK | 0.0000278 |
BBB | 0.755 |
PPB | 0.163531 |
VDSS | 0.352 |
FU | 0.745371 |
CYP1A2-inh | 0.019 |
CYP1A2-sub | 0.072 |
CYP2c19-inh | 0.039 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.138 |
CYP2c9-sub | 0.23 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.142 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.048 |
CL | 4.755 |
T12 | 0.853 |
hERG | 0.004 |
Ames | 0.046 |
ROA | 0.962 |
SkinSen | 0.774 |
Carcinogencity | 0.176 |
EI | 0.995 |
Respiratory | 0.639 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.911113 |