Chemoinformaics analysis of DODECAN-2-ONE
Molecular Weight | 184.323 | nRot | 9 |
Heavy Atom Molecular Weight | 160.131 | nRig | 6 |
Exact Molecular Weight | 184.183 | nRing | 0 |
Solubility: LogS | -2.261 | nHRing | 0 |
Solubility: LogP | 2.729 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | 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 | 36.845 |
nHD | 0 | BPOL | 24.945 |
QED | 0.716 |
Synth | 3.077 |
Natural Product Likeliness | -0.888 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.004 |
HIA | 0.01 |
CACO-2 | -4.507 |
MDCK | 0.0000288 |
BBB | 0.919 |
PPB | 0.74438 |
VDSS | 1.168 |
FU | 0.130492 |
CYP1A2-inh | 0.94 |
CYP1A2-sub | 0.953 |
CYP2c19-inh | 0.086 |
CYP2c19-sub | 0.917 |
CYP2c9-inh | 0.045 |
CYP2c9-sub | 0.611 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.752 |
CYP3a4-inh | 0.097 |
CYP3a4-sub | 0.648 |
CL | 8.499 |
T12 | 0.417 |
hERG | 0.027 |
Ames | 0.009 |
ROA | 0.703 |
SkinSen | 0.361 |
Carcinogencity | 0.566 |
EI | 0.405 |
Respiratory | 0.834 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.518033 |