Chemoinformaics analysis of 2-Methylhexacosane
Molecular Weight | 380.745 | nRot | 23 |
Heavy Atom Molecular Weight | 324.297 | nRig | 24 |
Exact Molecular Weight | 380.438 | nRing | 0 |
Solubility: LogS | -3.047 | nHRing | 0 |
Solubility: LogP | 3.567 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | 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 | 82.4304 |
nHD | 0 | BPOL | 56.1796 |
QED | 0.82 |
Synth | 5.158 |
Natural Product Likeliness | 1.247 |
NR-PPAR-gamma | 0.079 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.965 |
Pgp-sub | 0.992 |
HIA | 0.004 |
CACO-2 | -5.119 |
MDCK | 0.0000162 |
BBB | 0.99 |
PPB | 0.889627 |
VDSS | 5.027 |
FU | 0.091452 |
CYP1A2-inh | 0.264 |
CYP1A2-sub | 0.767 |
CYP2c19-inh | 0.11 |
CYP2c19-sub | 0.709 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.148 |
CYP2d6-inh | 0.957 |
CYP2d6-sub | 0.926 |
CYP3a4-inh | 0.599 |
CYP3a4-sub | 0.677 |
CL | 11.079 |
T12 | 0.118 |
hERG | 0.912 |
Ames | 0.102 |
ROA | 0.742 |
SkinSen | 0.207 |
Carcinogencity | 0.265 |
EI | 0.02 |
Respiratory | 0.994 |
NR-Aromatase | 0.889 |
Antiviral | No |
Prediction | 0.649914 |