Chemoinformaics analysis of 2-Methyl-4-octyne
Molecular Weight | 124.227 | nRot | 2 |
Heavy Atom Molecular Weight | 108.099 | nRig | 0 |
Exact Molecular Weight | 124.125 | nRing | 0 |
Solubility: LogS | -7.056 | nHRing | 0 |
Solubility: LogP | 9.466 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | 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 | 25.6987 |
nHD | 0 | BPOL | 16.0513 |
QED | 0.226 |
Synth | 1.481 |
Natural Product Likeliness | 0.326 |
NR-PPAR-gamma | 0.311 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -5.055 |
MDCK | 0.00000783 |
BBB | 0.017 |
PPB | 0.976912 |
VDSS | 3.657 |
FU | 0.0133852 |
CYP1A2-inh | 0.103 |
CYP1A2-sub | 0.161 |
CYP2c19-inh | 0.196 |
CYP2c19-sub | 0.049 |
CYP2c9-inh | 0.054 |
CYP2c9-sub | 0.959 |
CYP2d6-inh | 0.089 |
CYP2d6-sub | 0.026 |
CYP3a4-inh | 0.16 |
CYP3a4-sub | 0.022 |
CL | 5.114 |
T12 | 0.051 |
hERG | 0.349 |
Ames | 0.006 |
ROA | 0.011 |
SkinSen | 0.969 |
Carcinogencity | 0.027 |
EI | 0.919 |
Respiratory | 0.461 |
NR-Aromatase | 0.166 |
Antiviral | No |
Prediction | 0.955072 |