Chemoinformaics analysis of Octyl Palmitate
Molecular Weight | 368.646 | nRot | 21 |
Heavy Atom Molecular Weight | 320.262 | nRig | 1 |
Exact Molecular Weight | 368.365 | nRing | 0 |
Solubility: LogS | -7.339 | nHRing | 0 |
Solubility: LogP | 9.925 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 74 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | 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 | 73.6901 |
nHD | 0 | BPOL | 50.7579 |
QED | 0.15 |
Synth | 1.845 |
Natural Product Likeliness | 0.15 |
NR-PPAR-gamma | 0.058 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -5.007 |
MDCK | 0.00000927 |
BBB | 0.03 |
PPB | 0.969924 |
VDSS | 3.053 |
FU | 0.0132034 |
CYP1A2-inh | 0.116 |
CYP1A2-sub | 0.16 |
CYP2c19-inh | 0.256 |
CYP2c19-sub | 0.053 |
CYP2c9-inh | 0.078 |
CYP2c9-sub | 0.943 |
CYP2d6-inh | 0.264 |
CYP2d6-sub | 0.024 |
CYP3a4-inh | 0.261 |
CYP3a4-sub | 0.034 |
CL | 5.128 |
T12 | 0.087 |
hERG | 0.477 |
Ames | 0.004 |
ROA | 0.022 |
SkinSen | 0.968 |
Carcinogencity | 0.04 |
EI | 0.945 |
Respiratory | 0.821 |
NR-Aromatase | 0.105 |
Antiviral | No |
Prediction | 0.589001 |