Chemoinformaics analysis of 3-Pentanone
Molecular Weight | 86.134 | nRot | 2 |
Heavy Atom Molecular Weight | 76.054 | nRig | 6 |
Exact Molecular Weight | 86.0732 | nRing | 0 |
Solubility: LogS | -3.488 | nHRing | 0 |
Solubility: LogP | 4.238 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 16 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 6 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 5 | 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 | 15.8199 |
nHD | 0 | BPOL | 10.9001 |
QED | 0.298 |
Synth | 4.368 |
Natural Product Likeliness | 2.095 |
NR-PPAR-gamma | 0.768 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.088 |
CACO-2 | -4.43 |
MDCK | 0.0000297 |
BBB | 0.979 |
PPB | 0.969117 |
VDSS | 2.114 |
FU | 0.011222 |
CYP1A2-inh | 0.13 |
CYP1A2-sub | 0.574 |
CYP2c19-inh | 0.914 |
CYP2c19-sub | 0.832 |
CYP2c9-inh | 0.863 |
CYP2c9-sub | 0.944 |
CYP2d6-inh | 0.356 |
CYP2d6-sub | 0.233 |
CYP3a4-inh | 0.926 |
CYP3a4-sub | 0.559 |
CL | 5.558 |
T12 | 0.155 |
hERG | 0.028 |
Ames | 0.157 |
ROA | 0.139 |
SkinSen | 0.954 |
Carcinogencity | 0.739 |
EI | 0.814 |
Respiratory | 0.941 |
NR-Aromatase | 0.77 |
Antiviral | No |
Prediction | 0.941376 |