Chemoinformaics analysis of Isovaleric acid, tetradecyl ester
Molecular Weight | 298.511 | nRot | 15 |
Heavy Atom Molecular Weight | 260.207 | nRig | 1 |
Exact Molecular Weight | 298.287 | nRing | 0 |
Solubility: LogS | -6.98 | nHRing | 0 |
Solubility: LogP | 7.764 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | 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 | 58.6721 |
nHD | 0 | BPOL | 40.7259 |
QED | 0.263 |
Synth | 1.927 |
Natural Product Likeliness | 0.271 |
NR-PPAR-gamma | 0.019 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.012 |
Pgp-sub | 0.001 |
HIA | 0.001 |
CACO-2 | -4.739 |
MDCK | 0.0000143 |
BBB | 0.166 |
PPB | 0.975865 |
VDSS | 2.011 |
FU | 0.0188619 |
CYP1A2-inh | 0.228 |
CYP1A2-sub | 0.184 |
CYP2c19-inh | 0.499 |
CYP2c19-sub | 0.07 |
CYP2c9-inh | 0.236 |
CYP2c9-sub | 0.954 |
CYP2d6-inh | 0.037 |
CYP2d6-sub | 0.025 |
CYP3a4-inh | 0.267 |
CYP3a4-sub | 0.077 |
CL | 6.972 |
T12 | 0.17 |
hERG | 0.238 |
Ames | 0.004 |
ROA | 0.032 |
SkinSen | 0.958 |
Carcinogencity | 0.072 |
EI | 0.979 |
Respiratory | 0.818 |
NR-Aromatase | 0.022 |
Antiviral | Yes |
Prediction | 0.613609 |