Chemoinformaics analysis of 2,4-Dimethyl-3-pentanone
Molecular Weight | 114.188 | nRot | 2 |
Heavy Atom Molecular Weight | 100.076 | nRig | 1 |
Exact Molecular Weight | 114.104 | nRing | 0 |
Solubility: LogS | -0.738 | nHRing | 0 |
Solubility: LogP | 1.904 | 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 | 0.535 |
Synth | 2.245 |
Natural Product Likeliness | 0.303 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.015 |
CACO-2 | -4.263 |
MDCK | 0.0000271 |
BBB | 0.992 |
PPB | 0.694164 |
VDSS | 1.72 |
FU | 0.392335 |
CYP1A2-inh | 0.371 |
CYP1A2-sub | 0.839 |
CYP2c19-inh | 0.051 |
CYP2c19-sub | 0.942 |
CYP2c9-inh | 0.037 |
CYP2c9-sub | 0.229 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.469 |
CYP3a4-inh | 0.017 |
CYP3a4-sub | 0.365 |
CL | 6.642 |
T12 | 0.734 |
hERG | 0.011 |
Ames | 0.208 |
ROA | 0.069 |
SkinSen | 0.159 |
Carcinogencity | 0.074 |
EI | 0.968 |
Respiratory | 0.346 |
NR-Aromatase | 0.002 |
Antiviral | No |
Prediction | 0.95604 |