Chemoinformaics analysis of Curcumenone
Molecular Weight | 234.339 | nRot | 3 |
Heavy Atom Molecular Weight | 212.163 | nRig | 11 |
Exact Molecular Weight | 234.162 | nRing | 2 |
Solubility: LogS | -3.49 | nHRing | 0 |
Solubility: LogP | 2.182 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 41.3234 |
nHD | 0 | BPOL | 23.8066 |
QED | 0.702 |
Synth | 4.274 |
Natural Product Likeliness | 2.722 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.852 |
Pgp-sub | 0.007 |
HIA | 0.018 |
CACO-2 | -4.674 |
MDCK | 0.0000199 |
BBB | 0.691 |
PPB | 0.812598 |
VDSS | 0.564 |
FU | 0.280282 |
CYP1A2-inh | 0.15 |
CYP1A2-sub | 0.843 |
CYP2c19-inh | 0.51 |
CYP2c19-sub | 0.911 |
CYP2c9-inh | 0.194 |
CYP2c9-sub | 0.373 |
CYP2d6-inh | 0.044 |
CYP2d6-sub | 0.77 |
CYP3a4-inh | 0.081 |
CYP3a4-sub | 0.516 |
CL | 14.31 |
T12 | 0.796 |
hERG | 0.01 |
Ames | 0.014 |
ROA | 0.304 |
SkinSen | 0.556 |
Carcinogencity | 0.625 |
EI | 0.035 |
Respiratory | 0.932 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.884345 |