Chemoinformaics analysis of 5-Methyl-2-hexanone
Molecular Weight | 114.188 | nRot | 3 |
Heavy Atom Molecular Weight | 100.076 | nRig | 24 |
Exact Molecular Weight | 114.104 | nRing | 0 |
Solubility: LogS | -2.27 | nHRing | 0 |
Solubility: LogP | 5.944 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 22 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | 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 | 21.8271 |
nHD | 0 | BPOL | 14.9129 |
QED | 0.394 |
Synth | 3.256 |
Natural Product Likeliness | 2.64 |
NR-PPAR-gamma | 0.962 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.288 |
Pgp-sub | 0.003 |
HIA | 0.116 |
CACO-2 | -4.815 |
MDCK | 0.0000177 |
BBB | 0.003 |
PPB | 0.986177 |
VDSS | 0.495 |
FU | 0.0360634 |
CYP1A2-inh | 0.58 |
CYP1A2-sub | 0.157 |
CYP2c19-inh | 0.816 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0.88 |
CYP2c9-sub | 0.812 |
CYP2d6-inh | 0.531 |
CYP2d6-sub | 0.216 |
CYP3a4-inh | 0.206 |
CYP3a4-sub | 0.106 |
CL | 3.804 |
T12 | 0.508 |
hERG | 0.025 |
Ames | 0.033 |
ROA | 0.962 |
SkinSen | 0.879 |
Carcinogencity | 0.779 |
EI | 0.262 |
Respiratory | 0.38 |
NR-Aromatase | 0.891 |
Antiviral | No |
Prediction | 0.95604 |