Chemoinformaics analysis of ALLYL PROPIONATE
Molecular Weight | 114.144 | nRot | 3 |
Heavy Atom Molecular Weight | 104.064 | nRig | 2 |
Exact Molecular Weight | 114.068 | nRing | 0 |
Solubility: LogS | -1.45 | nHRing | 0 |
Solubility: LogP | 1.69 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | 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 | 18.2919 |
nHD | 0 | BPOL | 12.6361 |
QED | 0.406 |
Synth | 2.295 |
Natural Product Likeliness | 0.22 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.187 |
MDCK | 0.0000523 |
BBB | 0.998 |
PPB | 0.608202 |
VDSS | 0.756 |
FU | 0.649827 |
CYP1A2-inh | 0.634 |
CYP1A2-sub | 0.239 |
CYP2c19-inh | 0.133 |
CYP2c19-sub | 0.631 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0.518 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.51 |
CYP3a4-inh | 0.04 |
CYP3a4-sub | 0.288 |
CL | 10.976 |
T12 | 0.905 |
hERG | 0.018 |
Ames | 0.14 |
ROA | 0.928 |
SkinSen | 0.768 |
Carcinogencity | 0.271 |
EI | 0.972 |
Respiratory | 0.166 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.945276 |