Chemoinformaics analysis of 2-Hydroxypentan-3-one
Molecular Weight | 102.133 | nRot | 2 |
Heavy Atom Molecular Weight | 92.053 | nRig | 7 |
Exact Molecular Weight | 102.068 | nRing | 0 |
Solubility: LogS | -5.375 | nHRing | 0 |
Solubility: LogP | 4.853 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | 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 | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 16.6219 |
nHD | 1 | BPOL | 10.9001 |
QED | 0.22 |
Synth | 4.112 |
Natural Product Likeliness | 2.37 |
NR-PPAR-gamma | 0.924 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.165 |
MDCK | 0.000027 |
BBB | 0.007 |
PPB | 1.01112 |
VDSS | 2.581 |
FU | 0.010518 |
CYP1A2-inh | 0.621 |
CYP1A2-sub | 0.51 |
CYP2c19-inh | 0.835 |
CYP2c19-sub | 0.772 |
CYP2c9-inh | 0.744 |
CYP2c9-sub | 0.91 |
CYP2d6-inh | 0.038 |
CYP2d6-sub | 0.344 |
CYP3a4-inh | 0.683 |
CYP3a4-sub | 0.141 |
CL | 6.358 |
T12 | 0.097 |
hERG | 0.002 |
Ames | 0.297 |
ROA | 0.448 |
SkinSen | 0.964 |
Carcinogencity | 0.459 |
EI | 0.991 |
Respiratory | 0.966 |
NR-Aromatase | 0.914 |
Antiviral | No |
Prediction | 0.942276 |