Chemoinformaics analysis of Salicylic acid
Molecular Weight | 138.122 | nRot | 1 |
Heavy Atom Molecular Weight | 132.074 | nRig | 7 |
Exact Molecular Weight | 138.032 | nRing | 1 |
Solubility: LogS | -1.854 | nHRing | 0 |
Solubility: LogP | 2.221 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 16 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 18.0968 |
nHD | 2 | BPOL | 6.88724 |
QED | 0.61 |
Synth | 1.425 |
Natural Product Likeliness | 0.139 |
NR-PPAR-gamma | 0.019 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.017 |
CACO-2 | -5.179 |
MDCK | 0.0000115 |
BBB | 0.456 |
PPB | 0.672721 |
VDSS | 0.251 |
FU | 0.261241 |
CYP1A2-inh | 0.07 |
CYP1A2-sub | 0.084 |
CYP2c19-inh | 0.039 |
CYP2c19-sub | 0.053 |
CYP2c9-inh | 0.132 |
CYP2c9-sub | 0.126 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.119 |
CYP3a4-inh | 0.023 |
CYP3a4-sub | 0.063 |
CL | 6.39 |
T12 | 0.913 |
hERG | 0.048 |
Ames | 0.018 |
ROA | 0.516 |
SkinSen | 0.288 |
Carcinogencity | 0.046 |
EI | 0.986 |
Respiratory | 0.897 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.873446 |