Chemoinformaics analysis of 3-DODECANONE
Molecular Weight | 184.323 | nRot | 9 |
Heavy Atom Molecular Weight | 160.131 | nRig | 1 |
Exact Molecular Weight | 184.183 | nRing | 0 |
Solubility: LogS | -3.61 | nHRing | 0 |
Solubility: LogP | 4.05 | 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 | 0.493 |
Synth | 1.813 |
Natural Product Likeliness | 0.791 |
NR-PPAR-gamma | 0.905 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.459 |
Pgp-sub | 0.002 |
HIA | 0.003 |
CACO-2 | -4.512 |
MDCK | 0.0000136 |
BBB | 0.992 |
PPB | 0.932139 |
VDSS | 1.042 |
FU | 0.040682 |
CYP1A2-inh | 0.835 |
CYP1A2-sub | 0.775 |
CYP2c19-inh | 0.379 |
CYP2c19-sub | 0.203 |
CYP2c9-inh | 0.325 |
CYP2c9-sub | 0.864 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.429 |
CYP3a4-inh | 0.106 |
CYP3a4-sub | 0.114 |
CL | 7.03 |
T12 | 0.766 |
hERG | 0.07 |
Ames | 0.008 |
ROA | 0.042 |
SkinSen | 0.58 |
Carcinogencity | 0.055 |
EI | 0.965 |
Respiratory | 0.748 |
NR-Aromatase | 0.03 |
Antiviral | Yes |
Prediction | 0.520033 |