Chemoinformaics analysis of OCTYL HEXANOATE
Molecular Weight | 228.376 | nRot | 11 |
Heavy Atom Molecular Weight | 200.152 | nRig | 1 |
Exact Molecular Weight | 228.209 | nRing | 0 |
Solubility: LogS | -5.772 | nHRing | 0 |
Solubility: LogP | 5.615 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | 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 | 43.6542 |
nHD | 0 | BPOL | 30.6938 |
QED | 0.385 |
Synth | 1.701 |
Natural Product Likeliness | 0.244 |
NR-PPAR-gamma | 0.086 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.295 |
Pgp-sub | 0.005 |
HIA | 0.002 |
CACO-2 | -4.576 |
MDCK | 0.0000212 |
BBB | 0.371 |
PPB | 0.967685 |
VDSS | 0.91 |
FU | 0.0252668 |
CYP1A2-inh | 0.958 |
CYP1A2-sub | 0.23 |
CYP2c19-inh | 0.715 |
CYP2c19-sub | 0.111 |
CYP2c9-inh | 0.477 |
CYP2c9-sub | 0.853 |
CYP2d6-inh | 0.09 |
CYP2d6-sub | 0.076 |
CYP3a4-inh | 0.399 |
CYP3a4-sub | 0.107 |
CL | 8.811 |
T12 | 0.498 |
hERG | 0.223 |
Ames | 0.005 |
ROA | 0.055 |
SkinSen | 0.939 |
Carcinogencity | 0.127 |
EI | 0.98 |
Respiratory | 0.728 |
NR-Aromatase | 0.044 |
Antiviral | Yes |
Prediction | 0.778039 |