Table 5.
In-silico ADME prediction for curcumin derivatives[a].
| Comp | Absorption |
Distribution |
Metabolism |
Excretion |
||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| WS | CP | IA | SP | PI-1 | PI-2 | VD | FU | BBB | CNS | CI-1 | CI-2 | TC | RS | |
| BHBC | –2.91 | 0.67 | 88.62 | –2.73 | Yes | Yes | –0.39 | 0.31 | –0.67 | –0.85 | No | Yes | 0.15 | No |
| MNC | –3.64 | 0.43 | 100 | –2.73 | Yes | Yes | –1.45 | 0.33 | –0.39 | –2.73 | Yes | Yes | 0.26 | No |
| BDMC | –4.43 | 1.01 | 95.92 | –2.99 | No | No | –0.22 | 0.08 | –0.72 | –2.11 | Yes | Yes | 0.12 | No |
| 1 | –4.66 | 1.25 | 91.80 | –2.51 | No | No | 0.18 | 0.06 | 0.01 | –1.45 | Yes | Yes | 0.10 | No |
| 2 | –3.23 | 0.93 | 89.16 | –2.76 | No | No | –0.07 | 0.12 | –1.07 | –2.29 | Yes | Yes | 0.05 | No |
| 3 | –3.19 | 0.94 | 89.70 | –2.76 | No | No | –0.02 | 0.13 | –1.06 | –2.27 | Yes | Yes | 0.06 | No |
| 4 | –4.11 | 0.92 | 87.64 | –3.07 | No | No | 0.09 | 0 | –0.74 | –1.85 | Yes | Yes | 0.10 | No |
| 5 | –6.39 | 1.06 | 94.85 | –2.49 | No | No | 0.25 | 0 | –0.03 | –1.30 | Yes | Yes | 0.22 | No |
| 6 | –5.42 | 1.43 | 90.49 | –2.73 | No | No | 0.05 | 0 | –0.33 | –1.29 | Yes | Yes | 0.23 | No |
| 7 | –4.54 | 1.04 | 91.97 | –2.73 | No | No | –0.37 | 0 | 0.28 | –2.20 | Yes | Yes | 0.13 | No |
| 8 | –5.09 | 1.66 | 90.44 | –2.29 | No | No | 0.27 | 0 | 0.16 | –1.47 | No | Yes | 0.14 | No |
| 9 | –7.03 | 1.13 | 93.34 | –2.51 | No | No | 0.37 | 0 | 0.46 | –1.26 | Yes | Yes | 0.26 | No |
| 10 | –4.89 | 0.94 | 91.50 | –2.74 | No | No | –0.04 | 0 | –0.24 | –1.93 | Yes | Yes | 0.11 | No |
| 11 | –5.93 | 1.28 | 89.16 | –2.59 | No | No | 0.36 | 0 | 0.66 | –1.40 | No | Yes | 0.13 | No |
| 12 | –6.99 | 1.02 | 91.30 | –2.75 | No | No | 0.66 | 0 | –0.32 | –1.85 | Yes | Yes | 1.04 | No |
| 13 | –5.42 | 1.27 | 92.76 | –2.80 | Yes | Yes | 0.54 | 0 | –0.02 | –1.58 | Yes | Yes | 0.26 | No |
| 14 | –4.20 | 1.12 | 90.31 | –2.92 | No | No | –0.04 | 0.01 | –0.31 | –1.33 | No | Yes | 0.08 | No |
| 15 | –3.76 | 0.97 | 88.86 | –2.79 | No | No | 1.90 | 0.16 | –0.20 | –1.26 | No | No | 1.01 | Yes |
| 16 | –6.92 | 0.90 | 94.67 | –2.73 | No | No | –0.59 | 0.07 | –0.72 | –2.62 | No | Yes | 0.41 | No |
| DMC | –3.95 | 0.99 | 92.03 | –2.74 | No | No | –0.06 | 0.12 | –0.23 | –2.66 | Yes | Yes | 0.32 | No |
| FAC | –4.02 | 1.41 | 83.68 | –2.76 | Yes | Yes | –0.58 | 0.24 | –0.91 | –3.26 | Yes | Yes | 0.55 | No |
| IBC | –4.36 | 0.91 | 91.72 | –2.73 | No | No | –0.88 | 0.18 | –0.53 | –2.77 | Yes | Yes | 0.62 | No |
| IVC | –3.95 | 0.96 | 89.31 | –2.73 | No | No | –0.60 | 0.24 | –1.37 | –3.02 | Yes | Yes | 0.16 | No |
| SYC | –3.89 | 1.01 | 89.15 | –2.73 | No | No | 0.28 | 0.17 | –1.47 | –3.14 | Yes | Yes | 0.23 | No |
Abbreviations: WS—Water solubility (log mol/L), CP—Caco2 permeability (log Papp in 10-6 cm/s), IA—Human intestinal absorption (% Absorbed), SP—Skin permeability (log Kp),PI-1—P-glycoprotein I inhibitor, PI-2—P-glycoprotein II inhibitor, VD—Human volume ofdistribution (log L/kg), FU—Fraction unbound (human) (Fu), BBB—BBB permeability (logBB), CNS—CNS permeability (log PS), CI-1—CYP3A4 inhibitor, CI-2—CYP2C9 inhibitor,TC—Total clearance (log mL/min/kg), RS—Renal OCT2 (organic cation transporter 2) substrate. BHBC: 3-5-di-tert-butyl-4-hydroxybenzaldehyde curcumin, MNC: 4-methoxy-1-naphthaldehyde curcumin, BDMC: Bis-demethoxy curcumin, DMC: Demethoxy curcumin, FAC: Ferulic-acid curcumin, IBC: Ibuprofen curcumin, IVC: Isovanillin curcumin, SYC: Syringaldehyde curcumin.