Chemoinformaics analysis of Salicylaldehyde
Molecular Weight | 122.123 | nRot | 1 |
Heavy Atom Molecular Weight | 116.075 | nRig | 7 |
Exact Molecular Weight | 122.037 | nRing | 1 |
Solubility: LogS | -1.474 | nHRing | 0 |
Solubility: LogP | 1.665 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 15 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | 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 | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 17.2948 |
nHD | 1 | BPOL | 6.88724 |
QED | 0.568 |
Synth | 1.836 |
Natural Product Likeliness | 0.526 |
NR-PPAR-gamma | 0.584 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.014 |
CACO-2 | -4.384 |
MDCK | 0.0000154 |
BBB | 0.517 |
PPB | 0.746433 |
VDSS | 0.896 |
FU | 0.229751 |
CYP1A2-inh | 0.744 |
CYP1A2-sub | 0.123 |
CYP2c19-inh | 0.152 |
CYP2c19-sub | 0.151 |
CYP2c9-inh | 0.073 |
CYP2c9-sub | 0.788 |
CYP2d6-inh | 0.039 |
CYP2d6-sub | 0.507 |
CYP3a4-inh | 0.018 |
CYP3a4-sub | 0.22 |
CL | 8.141 |
T12 | 0.853 |
hERG | 0.01 |
Ames | 0.271 |
ROA | 0.033 |
SkinSen | 0.706 |
Carcinogencity | 0.357 |
EI | 0.995 |
Respiratory | 0.965 |
NR-Aromatase | 0.024 |
Antiviral | No |
Prediction | 0.866446 |