Chemoinformaics analysis of Tridecanoic acid
Molecular Weight | 214.349 | nRot | 11 |
Heavy Atom Molecular Weight | 188.141 | nRig | 22 |
Exact Molecular Weight | 214.193 | nRing | 0 |
Solubility: LogS | -6.037 | nHRing | 0 |
Solubility: LogP | 6.129 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 40.6506 |
nHD | 1 | BPOL | 26.9514 |
QED | 0.411 |
Synth | 4.755 |
Natural Product Likeliness | 2.71 |
NR-PPAR-gamma | 0.915 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.645 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.963 |
MDCK | 0.00000917 |
BBB | 0.919 |
PPB | 0.967729 |
VDSS | 1.412 |
FU | 0.0119566 |
CYP1A2-inh | 0.035 |
CYP1A2-sub | 0.554 |
CYP2c19-inh | 0.113 |
CYP2c19-sub | 0.938 |
CYP2c9-inh | 0.151 |
CYP2c9-sub | 0.432 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.602 |
CYP3a4-inh | 0.396 |
CYP3a4-sub | 0.808 |
CL | 16.538 |
T12 | 0.062 |
hERG | 0.02 |
Ames | 0.016 |
ROA | 0.501 |
SkinSen | 0.043 |
Carcinogencity | 0.045 |
EI | 0.016 |
Respiratory | 0.954 |
NR-Aromatase | 0.162 |
Antiviral | Yes |
Prediction | 0.799922 |