Chemoinformaics analysis of Tetrapentacontane
Molecular Weight | 759.474 | nRot | 51 |
Heavy Atom Molecular Weight | 648.594 | nRig | 27 |
Exact Molecular Weight | 758.861 | nRing | 0 |
Solubility: LogS | -3.775 | nHRing | 0 |
Solubility: LogP | 4.255 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 164 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 54 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 110 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 54 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 163.527 |
nHD | 0 | BPOL | 110.353 |
QED | 0.665 |
Synth | 3.889 |
Natural Product Likeliness | 1.104 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.993 |
Pgp-sub | 0.976 |
HIA | 0.004 |
CACO-2 | -5.275 |
MDCK | 0.0000166 |
BBB | 0.918 |
PPB | 0.930471 |
VDSS | 1.726 |
FU | 0.0455225 |
CYP1A2-inh | 0.06 |
CYP1A2-sub | 0.949 |
CYP2c19-inh | 0.038 |
CYP2c19-sub | 0.946 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.321 |
CYP2d6-inh | 0.735 |
CYP2d6-sub | 0.941 |
CYP3a4-inh | 0.08 |
CYP3a4-sub | 0.926 |
CL | 11.448 |
T12 | 0.491 |
hERG | 0.95 |
Ames | 0.048 |
ROA | 0.207 |
SkinSen | 0.543 |
Carcinogencity | 0.033 |
EI | 0.009 |
Respiratory | 0.882 |
NR-Aromatase | 0.074 |
Antiviral | Yes |
Prediction | 0.609924 |