Chemoinformaics analysis of Tridecyl salicylate
Molecular Weight | 320.473 | nRot | 13 |
Heavy Atom Molecular Weight | 288.217 | nRig | 7 |
Exact Molecular Weight | 320.235 | nRing | 1 |
Solubility: LogS | -6.217 | nHRing | 0 |
Solubility: LogP | 7.677 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | 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 | 57.1434 |
nHD | 1 | BPOL | 34.7066 |
QED | 0.366 |
Synth | 1.838 |
Natural Product Likeliness | 0.061 |
NR-PPAR-gamma | 0.607 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.199 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.854 |
MDCK | 0.0000177 |
BBB | 0.091 |
PPB | 0.993974 |
VDSS | 2.701 |
FU | 0.0116069 |
CYP1A2-inh | 0.601 |
CYP1A2-sub | 0.19 |
CYP2c19-inh | 0.722 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.226 |
CYP2c9-sub | 0.958 |
CYP2d6-inh | 0.664 |
CYP2d6-sub | 0.099 |
CYP3a4-inh | 0.388 |
CYP3a4-sub | 0.072 |
CL | 7.1 |
T12 | 0.178 |
hERG | 0.163 |
Ames | 0.023 |
ROA | 0.012 |
SkinSen | 0.947 |
Carcinogencity | 0.092 |
EI | 0.986 |
Respiratory | 0.231 |
NR-Aromatase | 0.45 |
Antiviral | Yes |
Prediction | 0.610218 |