Chemoinformaics analysis of 1-Hydroxy-2-naphthoic acid
Molecular Weight | 188.182 | nRot | 1 |
Heavy Atom Molecular Weight | 180.118 | nRig | 12 |
Exact Molecular Weight | 188.047 | nRing | 2 |
Solubility: LogS | -3.215 | nHRing | 0 |
Solubility: LogP | 3.381 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | 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 | 14 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | 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 | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 3 | No. of Arom Bond | 11 |
nHA | 2 | APOL | 26.1103 |
nHD | 2 | BPOL | 8.89366 |
QED | 0.721 |
Synth | 1.627 |
Natural Product Likeliness | 0.148 |
NR-PPAR-gamma | 0.879 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.217 |
CACO-2 | -5.04 |
MDCK | 0.0000127 |
BBB | 0.379 |
PPB | 0.952913 |
VDSS | 0.262 |
FU | 0.0348302 |
CYP1A2-inh | 0.166 |
CYP1A2-sub | 0.106 |
CYP2c19-inh | 0.051 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.206 |
CYP2c9-sub | 0.097 |
CYP2d6-inh | 0.043 |
CYP2d6-sub | 0.103 |
CYP3a4-inh | 0.025 |
CYP3a4-sub | 0.063 |
CL | 2.306 |
T12 | 0.855 |
hERG | 0.041 |
Ames | 0.013 |
ROA | 0.584 |
SkinSen | 0.416 |
Carcinogencity | 0.348 |
EI | 0.903 |
Respiratory | 0.961 |
NR-Aromatase | 0.011 |
Antiviral | No |
Prediction | 0.667331 |