Chemoinformaics analysis of DIISOBUTYL KETONE
Molecular Weight | 142.242 | nRot | 4 |
Heavy Atom Molecular Weight | 124.098 | nRig | 1 |
Exact Molecular Weight | 142.136 | nRing | 0 |
Solubility: LogS | -2.106 | nHRing | 0 |
Solubility: LogP | 2.485 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | 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 | 27.8343 |
nHD | 0 | BPOL | 18.9257 |
QED | 0.589 |
Synth | 2.158 |
Natural Product Likeliness | 0.796 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.004 |
HIA | 0.004 |
CACO-2 | -4.298 |
MDCK | 0.0000313 |
BBB | 0.995 |
PPB | 0.465141 |
VDSS | 1.162 |
FU | 0.520971 |
CYP1A2-inh | 0.421 |
CYP1A2-sub | 0.301 |
CYP2c19-inh | 0.165 |
CYP2c19-sub | 0.869 |
CYP2c9-inh | 0.48 |
CYP2c9-sub | 0.956 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.115 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.229 |
CL | 12.225 |
T12 | 0.83 |
hERG | 0.009 |
Ames | 0.008 |
ROA | 0.029 |
SkinSen | 0.163 |
Carcinogencity | 0.032 |
EI | 0.983 |
Respiratory | 0.041 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.944942 |