Chemoinformaics analysis of 2-Acetylnaphthalene
Molecular Weight | 170.211 | nRot | 1 |
Heavy Atom Molecular Weight | 160.131 | nRig | 12 |
Exact Molecular Weight | 170.073 | nRing | 2 |
Solubility: LogS | -3.506 | nHRing | 0 |
Solubility: LogP | 2.769 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
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 | 2 |
nHetero | 1 | 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 | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 1 | No. of Arom Bond | 11 |
nHA | 1 | APOL | 27.5099 |
nHD | 0 | BPOL | 10.9001 |
QED | 0.601 |
Synth | 1.382 |
Natural Product Likeliness | -0.387 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.428 |
MDCK | 0.0000203 |
BBB | 0.522 |
PPB | 0.948401 |
VDSS | 0.617 |
FU | 0.0615607 |
CYP1A2-inh | 0.984 |
CYP1A2-sub | 0.487 |
CYP2c19-inh | 0.76 |
CYP2c19-sub | 0.097 |
CYP2c9-inh | 0.42 |
CYP2c9-sub | 0.719 |
CYP2d6-inh | 0.236 |
CYP2d6-sub | 0.507 |
CYP3a4-inh | 0.058 |
CYP3a4-sub | 0.238 |
CL | 4.454 |
T12 | 0.561 |
hERG | 0.086 |
Ames | 0.211 |
ROA | 0.073 |
SkinSen | 0.738 |
Carcinogencity | 0.789 |
EI | 0.993 |
Respiratory | 0.23 |
NR-Aromatase | 0.022 |
Antiviral | No |
Prediction | 0.629258 |