Chemoinformaics analysis of Propyl tiglate
Molecular Weight | 142.198 | nRot | 3 |
Heavy Atom Molecular Weight | 128.086 | nRig | 2 |
Exact Molecular Weight | 142.099 | nRing | 0 |
Solubility: LogS | -1.944 | nHRing | 0 |
Solubility: LogP | 2.208 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
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 | 8 | 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 | 24.2991 |
nHD | 0 | BPOL | 16.6489 |
QED | 0.444 |
Synth | 2.353 |
Natural Product Likeliness | 1.434 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.163 |
MDCK | 0.0000283 |
BBB | 0.536 |
PPB | 0.756248 |
VDSS | 0.976 |
FU | 0.393409 |
CYP1A2-inh | 0.962 |
CYP1A2-sub | 0.92 |
CYP2c19-inh | 0.803 |
CYP2c19-sub | 0.814 |
CYP2c9-inh | 0.332 |
CYP2c9-sub | 0.39 |
CYP2d6-inh | 0.25 |
CYP2d6-sub | 0.237 |
CYP3a4-inh | 0.081 |
CYP3a4-sub | 0.269 |
CL | 10.75 |
T12 | 0.777 |
hERG | 0.03 |
Ames | 0.016 |
ROA | 0.021 |
SkinSen | 0.734 |
Carcinogencity | 0.105 |
EI | 0.993 |
Respiratory | 0.3 |
NR-Aromatase | 0.02 |
Antiviral | No |
Prediction | 0.947314 |