Chemoinformaics analysis of HEPTYL OCTANOATE
Molecular Weight | 242.403 | nRot | 12 |
Heavy Atom Molecular Weight | 212.163 | nRig | 1 |
Exact Molecular Weight | 242.225 | nRing | 0 |
Solubility: LogS | -6.199 | nHRing | 0 |
Solubility: LogP | 6.123 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | 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 | 46.6578 |
nHD | 0 | BPOL | 32.7002 |
QED | 0.361 |
Synth | 1.724 |
Natural Product Likeliness | 0.23 |
NR-PPAR-gamma | 0.095 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.152 |
Pgp-sub | 0.004 |
HIA | 0.002 |
CACO-2 | -4.627 |
MDCK | 0.0000196 |
BBB | 0.279 |
PPB | 0.971767 |
VDSS | 1.178 |
FU | 0.0203364 |
CYP1A2-inh | 0.937 |
CYP1A2-sub | 0.207 |
CYP2c19-inh | 0.661 |
CYP2c19-sub | 0.085 |
CYP2c9-inh | 0.413 |
CYP2c9-sub | 0.868 |
CYP2d6-inh | 0.106 |
CYP2d6-sub | 0.068 |
CYP3a4-inh | 0.418 |
CYP3a4-sub | 0.095 |
CL | 8.136 |
T12 | 0.424 |
hERG | 0.245 |
Ames | 0.005 |
ROA | 0.052 |
SkinSen | 0.945 |
Carcinogencity | 0.115 |
EI | 0.979 |
Respiratory | 0.793 |
NR-Aromatase | 0.05 |
Antiviral | Yes |
Prediction | 0.755652 |