Chemoinformaics analysis of Acetylenes
Molecular Weight | 26.038 | nRot | 0 |
Heavy Atom Molecular Weight | 24.022 | nRig | 1 |
Exact Molecular Weight | 26.0156 | nRing | 0 |
Solubility: LogS | -1.633 | nHRing | 0 |
Solubility: LogP | 1.089 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 4 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 2 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 2 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 2 | 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 | 4.67359 |
nHD | 0 | BPOL | 2.00641 |
QED | 0.333 |
Synth | 4.781 |
Natural Product Likeliness | -0.094 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.174 |
MDCK | 0.0000799 |
BBB | 0.998 |
PPB | 0.512789 |
VDSS | 1.197 |
FU | 0.430412 |
CYP1A2-inh | 0.64 |
CYP1A2-sub | 0.903 |
CYP2c19-inh | 0.079 |
CYP2c19-sub | 0.629 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.764 |
CYP2d6-inh | 0.079 |
CYP2d6-sub | 0.631 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.227 |
CL | 3.25 |
T12 | 0.794 |
hERG | 0.009 |
Ames | 0.274 |
ROA | 0.879 |
SkinSen | 0.897 |
Carcinogencity | 0.619 |
EI | 0.996 |
Respiratory | 0.954 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.915361 |