Chemoinformaics analysis of TETRADECYL BENZOATE
Molecular Weight | 318.501 | nRot | 14 |
Heavy Atom Molecular Weight | 284.229 | nRig | 7 |
Exact Molecular Weight | 318.256 | nRing | 1 |
Solubility: LogS | -6.837 | nHRing | 0 |
Solubility: LogP | 8.015 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | 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 | 59.345 |
nHD | 0 | BPOL | 36.713 |
QED | 0.287 |
Synth | 1.697 |
Natural Product Likeliness | -0.07 |
NR-PPAR-gamma | 0.045 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.517 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.816 |
MDCK | 0.0000163 |
BBB | 0.066 |
PPB | 0.988399 |
VDSS | 2.564 |
FU | 0.0105163 |
CYP1A2-inh | 0.284 |
CYP1A2-sub | 0.186 |
CYP2c19-inh | 0.567 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0.147 |
CYP2c9-sub | 0.883 |
CYP2d6-inh | 0.249 |
CYP2d6-sub | 0.04 |
CYP3a4-inh | 0.302 |
CYP3a4-sub | 0.069 |
CL | 6.376 |
T12 | 0.158 |
hERG | 0.353 |
Ames | 0.005 |
ROA | 0.006 |
SkinSen | 0.958 |
Carcinogencity | 0.096 |
EI | 0.991 |
Respiratory | 0.345 |
NR-Aromatase | 0.147 |
Antiviral | Yes |
Prediction | 0.61107 |