Chemoinformaics analysis of Tridecanal
Molecular Weight | 198.35 | nRot | 11 |
Heavy Atom Molecular Weight | 172.142 | nRig | 3 |
Exact Molecular Weight | 198.198 | nRing | 0 |
Solubility: LogS | -1.257 | nHRing | 0 |
Solubility: LogP | 1.143 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | 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 | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 39.8486 |
nHD | 0 | BPOL | 26.9514 |
QED | 0.526 |
Synth | 3.163 |
Natural Product Likeliness | 1.769 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.01 |
HIA | 0.007 |
CACO-2 | -4.466 |
MDCK | 0.0000316 |
BBB | 0.969 |
PPB | 0.665572 |
VDSS | 0.817 |
FU | 0.322801 |
CYP1A2-inh | 0.171 |
CYP1A2-sub | 0.743 |
CYP2c19-inh | 0.078 |
CYP2c19-sub | 0.888 |
CYP2c9-inh | 0.016 |
CYP2c9-sub | 0.778 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.915 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.275 |
CL | 7.37 |
T12 | 0.844 |
hERG | 0.019 |
Ames | 0.093 |
ROA | 0.484 |
SkinSen | 0.958 |
Carcinogencity | 0.774 |
EI | 0.991 |
Respiratory | 0.907 |
NR-Aromatase | 0.099 |
Antiviral | Yes |
Prediction | 0.75469 |