Chemoinformaics analysis of HEXYL FORMATE
Molecular Weight | 130.187 | nRot | 6 |
Heavy Atom Molecular Weight | 116.075 | nRig | 1 |
Exact Molecular Weight | 130.099 | nRing | 0 |
Solubility: LogS | -2.085 | nHRing | 0 |
Solubility: LogP | 2.705 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | 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 | 22.6291 |
nHD | 0 | BPOL | 16.6489 |
QED | 0.404 |
Synth | 2.219 |
Natural Product Likeliness | 0.875 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.014 |
HIA | 0.005 |
CACO-2 | -4.392 |
MDCK | 0.0000334 |
BBB | 0.998 |
PPB | 0.313439 |
VDSS | 1.034 |
FU | 0.653837 |
CYP1A2-inh | 0.968 |
CYP1A2-sub | 0.564 |
CYP2c19-inh | 0.554 |
CYP2c19-sub | 0.463 |
CYP2c9-inh | 0.219 |
CYP2c9-sub | 0.513 |
CYP2d6-inh | 0.07 |
CYP2d6-sub | 0.229 |
CYP3a4-inh | 0.041 |
CYP3a4-sub | 0.162 |
CL | 6.598 |
T12 | 0.76 |
hERG | 0.013 |
Ames | 0.009 |
ROA | 0.026 |
SkinSen | 0.829 |
Carcinogencity | 0.696 |
EI | 0.977 |
Respiratory | 0.22 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.950564 |