Chemoinformaics analysis of 4-Tridecanone
Molecular Weight | 198.35 | nRot | 10 |
Heavy Atom Molecular Weight | 172.142 | nRig | 1 |
Exact Molecular Weight | 198.198 | nRing | 0 |
Solubility: LogS | -4.106 | nHRing | 0 |
Solubility: LogP | 4.413 | 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 | 0.472 |
Synth | 1.814 |
Natural Product Likeliness | 0.733 |
NR-PPAR-gamma | 0.961 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.456 |
Pgp-sub | 0.002 |
HIA | 0.003 |
CACO-2 | -4.566 |
MDCK | 0.0000135 |
BBB | 0.987 |
PPB | 0.946452 |
VDSS | 1.109 |
FU | 0.030535 |
CYP1A2-inh | 0.759 |
CYP1A2-sub | 0.562 |
CYP2c19-inh | 0.444 |
CYP2c19-sub | 0.174 |
CYP2c9-inh | 0.348 |
CYP2c9-sub | 0.937 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.394 |
CYP3a4-inh | 0.128 |
CYP3a4-sub | 0.084 |
CL | 7.05 |
T12 | 0.777 |
hERG | 0.077 |
Ames | 0.008 |
ROA | 0.06 |
SkinSen | 0.516 |
Carcinogencity | 0.054 |
EI | 0.975 |
Respiratory | 0.829 |
NR-Aromatase | 0.031 |
Antiviral | Yes |
Prediction | 0.749585 |