Chemoinformaics analysis of Ethyl nicotinate
Molecular Weight | 151.165 | nRot | 2 |
Heavy Atom Molecular Weight | 142.093 | nRig | 0 |
Exact Molecular Weight | 151.063 | nRing | 1 |
Solubility: LogS | -6.22 | nHRing | 1 |
Solubility: LogP | 5.85 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 9 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 22.0651 |
nHD | 0 | BPOL | 12.7729 |
QED | 0.494 |
Synth | 2.806 |
Natural Product Likeliness | 1.189 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.008 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.358 |
MDCK | 0.00000996 |
BBB | 0.578 |
PPB | 0.976929 |
VDSS | 2.689 |
FU | 0.0253223 |
CYP1A2-inh | 0.642 |
CYP1A2-sub | 0.752 |
CYP2c19-inh | 0.423 |
CYP2c19-sub | 0.908 |
CYP2c9-inh | 0.487 |
CYP2c9-sub | 0.714 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.065 |
CYP3a4-inh | 0.349 |
CYP3a4-sub | 0.312 |
CL | 9.492 |
T12 | 0.116 |
hERG | 0.023 |
Ames | 0.005 |
ROA | 0.027 |
SkinSen | 0.496 |
Carcinogencity | 0.042 |
EI | 0.987 |
Respiratory | 0.102 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.891855 |