Chemoinformaics analysis of OCTYL UNDEC-10-ENOATE
Molecular Weight | 296.495 | nRot | 16 |
Heavy Atom Molecular Weight | 260.207 | nRig | 2 |
Exact Molecular Weight | 296.272 | nRing | 0 |
Solubility: LogS | -2.093 | nHRing | 0 |
Solubility: LogP | 2.449 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | 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 | 57.3385 |
nHD | 0 | BPOL | 38.7195 |
QED | 0.536 |
Synth | 2.422 |
Natural Product Likeliness | 1.543 |
NR-PPAR-gamma | 0.02 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.014 |
HIA | 0.005 |
CACO-2 | -4.285 |
MDCK | 0.0000296 |
BBB | 0.992 |
PPB | 0.876055 |
VDSS | 0.697 |
FU | 0.165682 |
CYP1A2-inh | 0.752 |
CYP1A2-sub | 0.826 |
CYP2c19-inh | 0.24 |
CYP2c19-sub | 0.789 |
CYP2c9-inh | 0.058 |
CYP2c9-sub | 0.925 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.86 |
CYP3a4-inh | 0.039 |
CYP3a4-sub | 0.155 |
CL | 9.807 |
T12 | 0.824 |
hERG | 0.025 |
Ames | 0.007 |
ROA | 0.024 |
SkinSen | 0.801 |
Carcinogencity | 0.484 |
EI | 0.984 |
Respiratory | 0.034 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.588986 |