Chemoinformaics analysis of Ethyl tiglate
Molecular Weight | 128.171 | nRot | 2 |
Heavy Atom Molecular Weight | 116.075 | nRig | 2 |
Exact Molecular Weight | 128.084 | nRing | 0 |
Solubility: LogS | -4.218 | nHRing | 0 |
Solubility: LogP | 4.325 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | 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 | 21.2955 |
nHD | 0 | BPOL | 14.6425 |
QED | 0.339 |
Synth | 2.192 |
Natural Product Likeliness | 1 |
NR-PPAR-gamma | 0.148 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.042 |
HIA | 0.003 |
CACO-2 | -4.305 |
MDCK | 0.0000282 |
BBB | 0.567 |
PPB | 0.949038 |
VDSS | 0.957 |
FU | 0.0632917 |
CYP1A2-inh | 0.983 |
CYP1A2-sub | 0.312 |
CYP2c19-inh | 0.722 |
CYP2c19-sub | 0.237 |
CYP2c9-inh | 0.507 |
CYP2c9-sub | 0.879 |
CYP2d6-inh | 0.052 |
CYP2d6-sub | 0.208 |
CYP3a4-inh | 0.323 |
CYP3a4-sub | 0.151 |
CL | 12.257 |
T12 | 0.765 |
hERG | 0.05 |
Ames | 0.009 |
ROA | 0.098 |
SkinSen | 0.948 |
Carcinogencity | 0.423 |
EI | 0.983 |
Respiratory | 0.169 |
NR-Aromatase | 0.032 |
Antiviral | No |
Prediction | 0.951486 |