Chemoinformaics analysis of BETA-DIKETONE
Molecular Weight | 210.232 | nRot | 3 |
Heavy Atom Molecular Weight | 200.152 | nRig | 14 |
Exact Molecular Weight | 210.068 | nRing | 2 |
Solubility: LogS | -3.772 | nHRing | 0 |
Solubility: LogP | 2.745 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 2 |
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 | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 2 | No. of Arom Bond | 12 |
nHA | 2 | APOL | 31.6519 |
nHD | 0 | BPOL | 11.7681 |
QED | 0.576 |
Synth | 1.364 |
Natural Product Likeliness | -0.219 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.093 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -4.45 |
MDCK | 0.0000204 |
BBB | 0.171 |
PPB | 0.996867 |
VDSS | 0.568 |
FU | 0.0113915 |
CYP1A2-inh | 0.986 |
CYP1A2-sub | 0.138 |
CYP2c19-inh | 0.887 |
CYP2c19-sub | 0.073 |
CYP2c9-inh | 0.785 |
CYP2c9-sub | 0.134 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.076 |
CYP3a4-inh | 0.022 |
CYP3a4-sub | 0.163 |
CL | 4.327 |
T12 | 0.426 |
hERG | 0.07 |
Ames | 0.201 |
ROA | 0.022 |
SkinSen | 0.637 |
Carcinogencity | 0.736 |
EI | 0.989 |
Respiratory | 0.07 |
NR-Aromatase | 0.118 |
Antiviral | No |
Prediction | 0.702928 |