Chemoinformaics analysis of STEARIC-ACID-BUTYL-ESTER
Molecular Weight | 340.592 | nRot | 19 |
Heavy Atom Molecular Weight | 296.24 | nRig | 1 |
Exact Molecular Weight | 340.334 | nRing | 0 |
Solubility: LogS | -7.148 | nHRing | 0 |
Solubility: LogP | 9.061 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 68 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | 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 | 67.6829 |
nHD | 0 | BPOL | 46.7451 |
QED | 0.179 |
Synth | 1.85 |
Natural Product Likeliness | 0.138 |
NR-PPAR-gamma | 0.06 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.002 |
CACO-2 | -4.936 |
MDCK | 0.0000117 |
BBB | 0.05 |
PPB | 0.970779 |
VDSS | 2.798 |
FU | 0.0143499 |
CYP1A2-inh | 0.168 |
CYP1A2-sub | 0.17 |
CYP2c19-inh | 0.328 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.104 |
CYP2c9-sub | 0.937 |
CYP2d6-inh | 0.277 |
CYP2d6-sub | 0.031 |
CYP3a4-inh | 0.292 |
CYP3a4-sub | 0.042 |
CL | 5.534 |
T12 | 0.137 |
hERG | 0.413 |
Ames | 0.004 |
ROA | 0.028 |
SkinSen | 0.963 |
Carcinogencity | 0.046 |
EI | 0.957 |
Respiratory | 0.85 |
NR-Aromatase | 0.105 |
Antiviral | No |
Prediction | 0.577122 |