Chemoinformaics analysis of 1-Methylnaphthalene
Molecular Weight | 142.201 | nRot | 0 |
Heavy Atom Molecular Weight | 132.121 | nRig | 11 |
Exact Molecular Weight | 142.078 | nRing | 2 |
Solubility: LogS | -4.213 | nHRing | 0 |
Solubility: LogP | 3.802 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 2 |
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 | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 0 | No. of Arom Bond | 11 |
nHA | 0 | APOL | 25.0379 |
nHD | 0 | BPOL | 10.0321 |
QED | 0.53 |
Synth | 1.311 |
Natural Product Likeliness | -0.33 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0.028 |
HIA | 0.003 |
CACO-2 | -4.345 |
MDCK | 0.0000216 |
BBB | 0.7 |
PPB | 0.958277 |
VDSS | 1.174 |
FU | 0.0420153 |
CYP1A2-inh | 0.985 |
CYP1A2-sub | 0.848 |
CYP2c19-inh | 0.856 |
CYP2c19-sub | 0.487 |
CYP2c9-inh | 0.429 |
CYP2c9-sub | 0.752 |
CYP2d6-inh | 0.298 |
CYP2d6-sub | 0.904 |
CYP3a4-inh | 0.144 |
CYP3a4-sub | 0.294 |
CL | 9.868 |
T12 | 0.306 |
hERG | 0.059 |
Ames | 0.648 |
ROA | 0.068 |
SkinSen | 0.86 |
Carcinogencity | 0.828 |
EI | 0.997 |
Respiratory | 0.211 |
NR-Aromatase | 0.013 |
Antiviral | No |
Prediction | 0.722586 |