Chemoinformaics analysis of OCTYL OCTANOATE
Molecular Weight | 256.43 | nRot | 13 |
Heavy Atom Molecular Weight | 224.174 | nRig | 1 |
Exact Molecular Weight | 256.24 | nRing | 0 |
Solubility: LogS | -6.492 | nHRing | 0 |
Solubility: LogP | 6.612 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | 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 | 49.6614 |
nHD | 0 | BPOL | 34.7066 |
QED | 0.332 |
Synth | 1.748 |
Natural Product Likeliness | 0.217 |
NR-PPAR-gamma | 0.092 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.069 |
Pgp-sub | 0.004 |
HIA | 0.002 |
CACO-2 | -4.674 |
MDCK | 0.0000182 |
BBB | 0.22 |
PPB | 0.972855 |
VDSS | 1.475 |
FU | 0.0183877 |
CYP1A2-inh | 0.896 |
CYP1A2-sub | 0.202 |
CYP2c19-inh | 0.606 |
CYP2c19-sub | 0.072 |
CYP2c9-inh | 0.356 |
CYP2c9-sub | 0.882 |
CYP2d6-inh | 0.126 |
CYP2d6-sub | 0.061 |
CYP3a4-inh | 0.423 |
CYP3a4-sub | 0.085 |
CL | 7.472 |
T12 | 0.353 |
hERG | 0.264 |
Ames | 0.005 |
ROA | 0.048 |
SkinSen | 0.948 |
Carcinogencity | 0.102 |
EI | 0.977 |
Respiratory | 0.834 |
NR-Aromatase | 0.057 |
Antiviral | Yes |
Prediction | 0.747083 |