Chemoinformaics analysis of 7-Tridecanone
Molecular Weight | 198.35 | nRot | 10 |
Heavy Atom Molecular Weight | 172.142 | nRig | 1 |
Exact Molecular Weight | 198.198 | nRing | 0 |
Solubility: LogS | -4.122 | nHRing | 0 |
Solubility: LogP | 4.516 | 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 | 1.757 |
Natural Product Likeliness | 0.584 |
NR-PPAR-gamma | 0.96 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.421 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.565 |
MDCK | 0.0000132 |
BBB | 0.985 |
PPB | 0.946472 |
VDSS | 1.064 |
FU | 0.029949 |
CYP1A2-inh | 0.802 |
CYP1A2-sub | 0.615 |
CYP2c19-inh | 0.422 |
CYP2c19-sub | 0.153 |
CYP2c9-inh | 0.346 |
CYP2c9-sub | 0.917 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.27 |
CYP3a4-inh | 0.15 |
CYP3a4-sub | 0.088 |
CL | 7.36 |
T12 | 0.767 |
hERG | 0.079 |
Ames | 0.008 |
ROA | 0.051 |
SkinSen | 0.495 |
Carcinogencity | 0.054 |
EI | 0.974 |
Respiratory | 0.817 |
NR-Aromatase | 0.033 |
Antiviral | Yes |
Prediction | 0.748585 |