Table II.
Absorption, distribution, metabolism and excretion properties calculated by in silico approach.
| Name | IBS no. | Definition | Caco-2 p (nm/sec) | MDCK p (nm/sec) | HIA (%) | BBB (c.b/c.bl) | PPB PPB (%) |
|---|---|---|---|---|---|---|---|
| Lead1 | 64118 | N-(3-hydroxypropyl)-3-(5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl)propanamide | 20.79 | 0.14 | 94.97 | 0.052 | 91.18 |
| Lead2 | 46780 | 2-(3-(5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g] chromen-6-yl)propanamido)acetic acid | 19.14 | 0.09 | 97.82 | 0.012 | 93.02 |
| Lead3 | 05678 | (13S)-13-methyl-6,7,8,9,11,12,13,14,15,16-decahydrospiro[cyclopenta[a]phenanthrene-17,2′-[1,3]dioxolan]-3-ol | 43.61 | 56.29 | 95.62 | 3.620 | 100.00 |
| Lead4 | 49515 | 4-(2-(3-(tert-butyl)-5,9-dimethyl-7-oxo-7H-furo [3,2-g]chromen-6-yl)acetamido)butanoic acid | 20.02 | 0.12 | 96.89 | 0.012 | 89.00 |
| Lead5 | 49817 | (S)-2-(2-(3-(tert-butyl)-5-methyl-7-oxo-7H-furo [3,2-g]chromen-6-yl)acetamido)-3-(4-hydroxyphenyl)propanoic acid | 21.23 | 0.05 | 95.97 | 0.019 | 89.61 |
Absorption, distribution, metabolism and excretion properties of top five identified compounds were calculated by the PreADME/T online server. Caco-2 p, Caco-2 cell permeability; MDCK p, MDCK cell permeability; HIA, human intestinal absorption; PPB, plasma protein binding; BBB, blood-brain barrier; IBS, Interbioscreen; c.b., concentration in brain; c.bl., concentration in blood.