Chemoinformaics analysis of Pentyl phenylacetate
Molecular Weight | 206.285 | nRot | 6 |
Heavy Atom Molecular Weight | 188.141 | nRig | 7 |
Exact Molecular Weight | 206.131 | nRing | 1 |
Solubility: LogS | -4.104 | nHRing | 0 |
Solubility: LogP | 3.737 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 35.3163 |
nHD | 0 | BPOL | 20.6617 |
QED | 0.528 |
Synth | 1.49 |
Natural Product Likeliness | -0.212 |
NR-PPAR-gamma | 0.677 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.002 |
HIA | 0.002 |
CACO-2 | -4.436 |
MDCK | 0.0000344 |
BBB | 0.952 |
PPB | 0.923778 |
VDSS | 0.587 |
FU | 0.0854498 |
CYP1A2-inh | 0.98 |
CYP1A2-sub | 0.315 |
CYP2c19-inh | 0.953 |
CYP2c19-sub | 0.154 |
CYP2c9-inh | 0.848 |
CYP2c9-sub | 0.306 |
CYP2d6-inh | 0.041 |
CYP2d6-sub | 0.084 |
CYP3a4-inh | 0.387 |
CYP3a4-sub | 0.38 |
CL | 13.225 |
T12 | 0.797 |
hERG | 0.104 |
Ames | 0.011 |
ROA | 0.137 |
SkinSen | 0.697 |
Carcinogencity | 0.213 |
EI | 0.972 |
Respiratory | 0.066 |
NR-Aromatase | 0.012 |
Antiviral | Yes |
Prediction | 0.600452 |