Chemoinformaics analysis of Phenylacetylene
Molecular Weight | 102.136 | nRot | 0 |
Heavy Atom Molecular Weight | 96.088 | nRig | 7 |
Exact Molecular Weight | 102.047 | nRing | 1 |
Solubility: LogS | -2.427 | nHRing | 0 |
Solubility: LogP | 2.41 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 14 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 1 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 0 | No. of Arom Bond | 6 |
nHA | 0 | APOL | 17.3608 |
nHD | 0 | BPOL | 6.01924 |
QED | 0.437 |
Synth | 1.782 |
Natural Product Likeliness | -1.109 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.012 |
MDCK | 0.0000419 |
BBB | 0.994 |
PPB | 0.361821 |
VDSS | 1.131 |
FU | 0.327405 |
CYP1A2-inh | 0.969 |
CYP1A2-sub | 0.8 |
CYP2c19-inh | 0.614 |
CYP2c19-sub | 0.514 |
CYP2c9-inh | 0.295 |
CYP2c9-sub | 0.764 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.314 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0.272 |
CL | 11.534 |
T12 | 0.441 |
hERG | 0.019 |
Ames | 0.63 |
ROA | 0.139 |
SkinSen | 0.882 |
Carcinogencity | 0.701 |
EI | 0.996 |
Respiratory | 0.741 |
NR-Aromatase | 0.011 |
Antiviral | No |
Prediction | 0.842571 |