Chemoinformaics analysis of ISOAMYL SALICYLATE
Molecular Weight | 208.257 | nRot | 4 |
Heavy Atom Molecular Weight | 192.129 | nRig | 7 |
Exact Molecular Weight | 208.11 | nRing | 1 |
Solubility: LogS | -3.466 | nHRing | 0 |
Solubility: LogP | 3.911 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | 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 | 3 | APOL | 33.1147 |
nHD | 1 | BPOL | 18.6553 |
QED | 0.773 |
Synth | 1.737 |
Natural Product Likeliness | 0.01 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.319 |
MDCK | 0.0000309 |
BBB | 0.26 |
PPB | 0.95813 |
VDSS | 1.248 |
FU | 0.048877 |
CYP1A2-inh | 0.966 |
CYP1A2-sub | 0.371 |
CYP2c19-inh | 0.927 |
CYP2c19-sub | 0.223 |
CYP2c9-inh | 0.848 |
CYP2c9-sub | 0.925 |
CYP2d6-inh | 0.373 |
CYP2d6-sub | 0.204 |
CYP3a4-inh | 0.15 |
CYP3a4-sub | 0.187 |
CL | 13.471 |
T12 | 0.652 |
hERG | 0.023 |
Ames | 0.018 |
ROA | 0.021 |
SkinSen | 0.457 |
Carcinogencity | 0.23 |
EI | 0.987 |
Respiratory | 0.158 |
NR-Aromatase | 0.039 |
Antiviral | No |
Prediction | 0.620794 |