Chemoinformaics analysis of O-ACETYL-SALICYLIC ACID
Molecular Weight | 180.159 | nRot | 2 |
Heavy Atom Molecular Weight | 172.095 | nRig | 8 |
Exact Molecular Weight | 180.042 | nRing | 1 |
Solubility: LogS | -1.65 | nHRing | 0 |
Solubility: LogP | 1.237 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | 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 | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 23.5723 |
nHD | 1 | BPOL | 11.4977 |
QED | 0.55 |
Synth | 1.58 |
Natural Product Likeliness | 0.122 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.007 |
CACO-2 | -5.062 |
MDCK | 0.000026 |
BBB | 0.661 |
PPB | 0.594176 |
VDSS | 0.234 |
FU | 0.611586 |
CYP1A2-inh | 0.059 |
CYP1A2-sub | 0.057 |
CYP2c19-inh | 0.03 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.059 |
CYP2c9-sub | 0.143 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.104 |
CYP3a4-inh | 0.016 |
CYP3a4-sub | 0.114 |
CL | 2.736 |
T12 | 0.91 |
hERG | 0.015 |
Ames | 0.013 |
ROA | 0.756 |
SkinSen | 0.511 |
Carcinogencity | 0.136 |
EI | 0.99 |
Respiratory | 0.266 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.865189 |