Chemoinformaics analysis of Methyl tiglate
Molecular Weight | 114.144 | nRot | 1 |
Heavy Atom Molecular Weight | 104.064 | nRig | 2 |
Exact Molecular Weight | 114.068 | nRing | 0 |
Solubility: LogS | -0.949 | nHRing | 0 |
Solubility: LogP | 1.142 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | 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 | 18.2919 |
nHD | 0 | BPOL | 12.6361 |
QED | 0.377 |
Synth | 2.436 |
Natural Product Likeliness | 2.262 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.204 |
MDCK | 0.0000262 |
BBB | 0.974 |
PPB | 0.361529 |
VDSS | 1.011 |
FU | 0.657493 |
CYP1A2-inh | 0.879 |
CYP1A2-sub | 0.935 |
CYP2c19-inh | 0.571 |
CYP2c19-sub | 0.867 |
CYP2c9-inh | 0.104 |
CYP2c9-sub | 0.296 |
CYP2d6-inh | 0.055 |
CYP2d6-sub | 0.334 |
CYP3a4-inh | 0.036 |
CYP3a4-sub | 0.298 |
CL | 8.789 |
T12 | 0.855 |
hERG | 0.017 |
Ames | 0.038 |
ROA | 0.046 |
SkinSen | 0.822 |
Carcinogencity | 0.093 |
EI | 0.992 |
Respiratory | 0.318 |
NR-Aromatase | 0.014 |
Antiviral | No |
Prediction | 0.945276 |