Chemoinformaics analysis of ACETIC-ACID-HEXYL-ESTER
Molecular Weight | 292.375 | nRot | 3 |
Heavy Atom Molecular Weight | 268.183 | nRig | 13 |
Exact Molecular Weight | 292.167 | nRing | 2 |
Solubility: LogS | -3.029 | nHRing | 0 |
Solubility: LogP | 2.924 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 47.601 |
nHD | 1 | BPOL | 27.549 |
QED | 0.81 |
Synth | 4.426 |
Natural Product Likeliness | 2.074 |
NR-PPAR-gamma | 0.499 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.004 |
HIA | 0.099 |
CACO-2 | -4.692 |
MDCK | 0.0000182 |
BBB | 0.874 |
PPB | 0.893242 |
VDSS | 0.502 |
FU | 0.0983118 |
CYP1A2-inh | 0.044 |
CYP1A2-sub | 0.06 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.61 |
CYP2c9-inh | 0.04 |
CYP2c9-sub | 0.388 |
CYP2d6-inh | 0.046 |
CYP2d6-sub | 0.129 |
CYP3a4-inh | 0.035 |
CYP3a4-sub | 0.362 |
CL | 2.723 |
T12 | 0.883 |
hERG | 0.014 |
Ames | 0.003 |
ROA | 0.131 |
SkinSen | 0.925 |
Carcinogencity | 0.501 |
EI | 0.116 |
Respiratory | 0.449 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.707986 |