Chemoinformaics analysis of 2-Methylhexadecane
Molecular Weight | 240.475 | nRot | 13 |
Heavy Atom Molecular Weight | 204.187 | nRig | 0 |
Exact Molecular Weight | 240.282 | nRing | 0 |
Solubility: LogS | -7.141 | nHRing | 0 |
Solubility: LogP | 8.595 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | 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 | 17 | 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 | 52.3945 |
nHD | 0 | BPOL | 36.1155 |
QED | 0.313 |
Synth | 1.606 |
Natural Product Likeliness | 0.392 |
NR-PPAR-gamma | 0.024 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.718 |
MDCK | 0.00000748 |
BBB | 0.138 |
PPB | 0.981666 |
VDSS | 3.747 |
FU | 0.0180406 |
CYP1A2-inh | 0.177 |
CYP1A2-sub | 0.187 |
CYP2c19-inh | 0.366 |
CYP2c19-sub | 0.12 |
CYP2c9-inh | 0.124 |
CYP2c9-sub | 0.966 |
CYP2d6-inh | 0.1 |
CYP2d6-sub | 0.027 |
CYP3a4-inh | 0.179 |
CYP3a4-sub | 0.06 |
CL | 4.881 |
T12 | 0.053 |
hERG | 0.175 |
Ames | 0.007 |
ROA | 0.029 |
SkinSen | 0.947 |
Carcinogencity | 0.034 |
EI | 0.944 |
Respiratory | 0.375 |
NR-Aromatase | 0.018 |
Antiviral | Yes |
Prediction | 0.645559 |