Chemoinformaics analysis of BENZYL TIGLATE
Molecular Weight | 190.242 | nRot | 3 |
Heavy Atom Molecular Weight | 176.13 | nRig | 8 |
Exact Molecular Weight | 190.099 | nRing | 1 |
Solubility: LogS | -2.49 | nHRing | 0 |
Solubility: LogP | 2.789 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
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 | 12 | 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 | 30.9791 |
nHD | 0 | BPOL | 16.6489 |
QED | 0.541 |
Synth | 1.858 |
Natural Product Likeliness | 0.961 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.01 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.282 |
MDCK | 0.0000286 |
BBB | 0.305 |
PPB | 0.897677 |
VDSS | 1.637 |
FU | 0.0945635 |
CYP1A2-inh | 0.981 |
CYP1A2-sub | 0.857 |
CYP2c19-inh | 0.968 |
CYP2c19-sub | 0.325 |
CYP2c9-inh | 0.824 |
CYP2c9-sub | 0.177 |
CYP2d6-inh | 0.827 |
CYP2d6-sub | 0.161 |
CYP3a4-inh | 0.173 |
CYP3a4-sub | 0.424 |
CL | 11.115 |
T12 | 0.817 |
hERG | 0.043 |
Ames | 0.052 |
ROA | 0.021 |
SkinSen | 0.755 |
Carcinogencity | 0.172 |
EI | 0.989 |
Respiratory | 0.13 |
NR-Aromatase | 0.013 |
Antiviral | No |
Prediction | 0.650866 |