Chemoinformaics analysis of naphthalene
Molecular Weight | 128.174 | nRot | 0 |
Heavy Atom Molecular Weight | 120.11 | nRig | 11 |
Exact Molecular Weight | 128.063 | nRing | 2 |
Solubility: LogS | -3.657 | nHRing | 0 |
Solubility: LogP | 3.302 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 2 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | 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 | 22.0343 |
nHD | 0 | BPOL | 8.02566 |
QED | 0.511 |
Synth | 1 |
Natural Product Likeliness | -0.251 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.036 |
HIA | 0.004 |
CACO-2 | -4.237 |
MDCK | 0.0000234 |
BBB | 0.652 |
PPB | 0.95687 |
VDSS | 1.177 |
FU | 0.0517255 |
CYP1A2-inh | 0.988 |
CYP1A2-sub | 0.621 |
CYP2c19-inh | 0.819 |
CYP2c19-sub | 0.246 |
CYP2c9-inh | 0.366 |
CYP2c9-sub | 0.339 |
CYP2d6-inh | 0.098 |
CYP2d6-sub | 0.494 |
CYP3a4-inh | 0.024 |
CYP3a4-sub | 0.249 |
CL | 10.472 |
T12 | 0.399 |
hERG | 0.07 |
Ames | 0.411 |
ROA | 0.088 |
SkinSen | 0.887 |
Carcinogencity | 0.796 |
EI | 0.996 |
Respiratory | 0.3 |
NR-Aromatase | 0.012 |
Antiviral | No |
Prediction | 0.801439 |