Chemoinformaics analysis of 2-Phenylethyl hexanoate
Molecular Weight | 220.312 | nRot | 7 |
Heavy Atom Molecular Weight | 200.152 | nRig | 8 |
Exact Molecular Weight | 220.146 | nRing | 1 |
Solubility: LogS | -3.428 | nHRing | 0 |
Solubility: LogP | 3.528 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | 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 | 38.3199 |
nHD | 0 | BPOL | 22.6681 |
QED | 0.541 |
Synth | 1.648 |
Natural Product Likeliness | -0.108 |
NR-PPAR-gamma | 0.037 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.354 |
Pgp-sub | 0.011 |
HIA | 0.003 |
CACO-2 | -4.462 |
MDCK | 0.000033 |
BBB | 0.947 |
PPB | 0.948177 |
VDSS | 2.169 |
FU | 0.060404 |
CYP1A2-inh | 0.966 |
CYP1A2-sub | 0.865 |
CYP2c19-inh | 0.843 |
CYP2c19-sub | 0.584 |
CYP2c9-inh | 0.793 |
CYP2c9-sub | 0.599 |
CYP2d6-inh | 0.08 |
CYP2d6-sub | 0.816 |
CYP3a4-inh | 0.138 |
CYP3a4-sub | 0.488 |
CL | 10.48 |
T12 | 0.636 |
hERG | 0.163 |
Ames | 0.307 |
ROA | 0.153 |
SkinSen | 0.949 |
Carcinogencity | 0.388 |
EI | 0.905 |
Respiratory | 0.331 |
NR-Aromatase | 0.019 |
Antiviral | Yes |
Prediction | 0.736171 |