Chemoinformaics analysis of Curcusone A
Molecular Weight | 296.41 | nRot | 1 |
Heavy Atom Molecular Weight | 272.218 | nRig | 19 |
Exact Molecular Weight | 296.178 | nRing | 3 |
Solubility: LogS | -6.302 | nHRing | 0 |
Solubility: LogP | 4.356 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 51.007 |
nHD | 0 | BPOL | 25.813 |
QED | 0.725 |
Synth | 4.257 |
Natural Product Likeliness | 1.409 |
NR-PPAR-gamma | 0.204 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.989 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.741 |
MDCK | 0.0000158 |
BBB | 0.815 |
PPB | 0.965806 |
VDSS | 1.711 |
FU | 0.0112625 |
CYP1A2-inh | 0.403 |
CYP1A2-sub | 0.951 |
CYP2c19-inh | 0.498 |
CYP2c19-sub | 0.893 |
CYP2c9-inh | 0.649 |
CYP2c9-sub | 0.878 |
CYP2d6-inh | 0.098 |
CYP2d6-sub | 0.849 |
CYP3a4-inh | 0.799 |
CYP3a4-sub | 0.686 |
CL | 1.95 |
T12 | 0.023 |
hERG | 0.077 |
Ames | 0.383 |
ROA | 0.567 |
SkinSen | 0.053 |
Carcinogencity | 0.28 |
EI | 0.017 |
Respiratory | 0.96 |
NR-Aromatase | 0.77 |
Antiviral | No |
Prediction | 0.726724 |