Chemoinformaics analysis of 2-Naphthalenemethanol
Molecular Weight | 158.2 | nRot | 1 |
Heavy Atom Molecular Weight | 148.12 | nRig | 11 |
Exact Molecular Weight | 158.073 | nRing | 2 |
Solubility: LogS | -2.698 | nHRing | 0 |
Solubility: LogP | 2.325 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 22 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | 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 | 11 | 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 | 25.8399 |
nHD | 1 | BPOL | 10.0321 |
QED | 0.675 |
Synth | 1.451 |
Natural Product Likeliness | 0.17 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.007 |
HIA | 0.012 |
CACO-2 | -4.276 |
MDCK | 0.0000186 |
BBB | 0.897 |
PPB | 0.901413 |
VDSS | 1.485 |
FU | 0.111086 |
CYP1A2-inh | 0.971 |
CYP1A2-sub | 0.388 |
CYP2c19-inh | 0.683 |
CYP2c19-sub | 0.161 |
CYP2c9-inh | 0.144 |
CYP2c9-sub | 0.173 |
CYP2d6-inh | 0.395 |
CYP2d6-sub | 0.838 |
CYP3a4-inh | 0.037 |
CYP3a4-sub | 0.369 |
CL | 10.848 |
T12 | 0.663 |
hERG | 0.053 |
Ames | 0.229 |
ROA | 0.029 |
SkinSen | 0.814 |
Carcinogencity | 0.711 |
EI | 0.991 |
Respiratory | 0.034 |
NR-Aromatase | 0.026 |
Antiviral | No |
Prediction | 0.665794 |