Chemoinformaics analysis of salicylic acid-methyl-ester
Molecular Weight | 195.174 | nRot | 2 |
Heavy Atom Molecular Weight | 186.102 | nRig | 8 |
Exact Molecular Weight | 195.053 | nRing | 1 |
Solubility: LogS | -1.839 | nHRing | 0 |
Solubility: LogP | 0.81 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 9 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 25.3391 |
nHD | 1 | BPOL | 13.6669 |
QED | 0.712 |
Synth | 1.767 |
Natural Product Likeliness | -0.301 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.002 |
HIA | 0.004 |
CACO-2 | -4.59 |
MDCK | 0.0000493 |
BBB | 0.999 |
PPB | 0.694222 |
VDSS | 0.506 |
FU | 0.361379 |
CYP1A2-inh | 0.874 |
CYP1A2-sub | 0.549 |
CYP2c19-inh | 0.164 |
CYP2c19-sub | 0.143 |
CYP2c9-inh | 0.066 |
CYP2c9-sub | 0.639 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.368 |
CYP3a4-inh | 0.023 |
CYP3a4-sub | 0.187 |
CL | 8.875 |
T12 | 0.795 |
hERG | 0.03 |
Ames | 0.742 |
ROA | 0.309 |
SkinSen | 0.509 |
Carcinogencity | 0.689 |
EI | 0.267 |
Respiratory | 0.027 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.876748 |