Chemoinformaics analysis of 5,7,9-triyne
Molecular Weight | 166.223 | nRot | 1 |
Heavy Atom Molecular Weight | 156.143 | nRig | 6 |
Exact Molecular Weight | 166.078 | nRing | 0 |
Solubility: LogS | -4.421 | nHRing | 0 |
Solubility: LogP | 4.107 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | 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 | 28.3779 |
nHD | 0 | BPOL | 10.0321 |
QED | 0.414 |
Synth | 4.382 |
Natural Product Likeliness | 2.886 |
NR-PPAR-gamma | 0.962 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.018 |
CACO-2 | -3.675 |
MDCK | 0.0000759 |
BBB | 0.001 |
PPB | 1.02258 |
VDSS | 1.09 |
FU | 0.0244303 |
CYP1A2-inh | 0.958 |
CYP1A2-sub | 0.175 |
CYP2c19-inh | 0.948 |
CYP2c19-sub | 0.762 |
CYP2c9-inh | 0.913 |
CYP2c9-sub | 0.992 |
CYP2d6-inh | 0.924 |
CYP2d6-sub | 0.916 |
CYP3a4-inh | 0.88 |
CYP3a4-sub | 0.315 |
CL | 2.679 |
T12 | 0.129 |
hERG | 0.001 |
Ames | 0.573 |
ROA | 0.6 |
SkinSen | 0.966 |
Carcinogencity | 0.4 |
EI | 0.991 |
Respiratory | 0.817 |
NR-Aromatase | 0.936 |
Antiviral | No |
Prediction | 0.700867 |