Table 4 In silico ADME properties of 1,2-disubstituted benzimidazole designed derivatives (P1-P50).
From: Molecular docking and pharmacokinetics of benzimidazole-based FtsZ inhibitors for tuberculosis
Comp. Code | R | GI Absorption | BBB permeation | Solubility (in water) | CYP2C19 Inhibitor | CYP2D6 Inhibitor |
|---|---|---|---|---|---|---|
P1 | CH2CH3 | High | No | Mod. Soluble | No | Yes |
P2 | CH2CH2CH2CH3 | High | No | Mod. Soluble | No | Yes |
P3 | CH2CH2CH3 | High | No | Mod. Soluble | No | Yes |
P4 | CH2COOH | High | No | Soluble | No | No |
P5 | 2–OHC6H4 | High | No | Mod. Soluble | No | Yes |
P6 | CH2CH2COOH | High | No | Soluble | No | No |
P7 | 3–OHC6H4 | High | No | Mod. Soluble | No | Yes |
P8 | 4–OHC6H4 | High | No | Mod. Soluble | No | Yes |
P9 | 2,3–OHC6H3 | High | No | Mod. Soluble | No | No |
P10 | 2,4–OHC6H3 | High | No | Mod. Soluble | No | No |
P11 | 2,5–OHC6H3 | High | No | Mod. Soluble | No | No |
P12 | 2,6–OHC6H3 | High | No | Mod. Soluble | No | No |
P13 | 3,4–OHC6H3 | High | No | Mod. Soluble | No | No |
P14 | 3,5–OHC6H3 | High | No | Mod. Soluble | No | No |
P15 | 3–ClC6H4 | High | No | Mod. Soluble | Yes | Yes |
P16 | 2–CH3C6H4 | High | No | Mod. Soluble | Yes | Yes |
P17 | 2–COOHC6H4 | High | No | Mod. Soluble | No | No |
P18 | 2–NH2C6H4 | High | No | Mod. Soluble | No | No |
P19 | 3–NO2C6H4 | Low | No | Mod. Soluble | No | No |
P20 | 2–COOHC6H4 | High | No | Mod. Soluble | No | No |
P21 | 3–BrC6H4 | High | No | Poorly Soluble | Yes | Yes |
P22 | 4–BrC6H4 | High | No | Poorly Soluble | Yes | Yes |
P23 | 4–CH2BrC6H4 | High | No | Mod. Soluble | Yes | Yes |
P24 | 4–NO2C6H4 | Low | No | Mod. Soluble | No | No |
P25 | 3,4,5–OHC6H2 | Low | No | Mod. Soluble | No | No |
P26 | CH=CH–C6H5 | High | No | Mod. Soluble | No | No |
P27 | 6–NO2C6H4 | Low | No | Mod. Soluble | No | No |
P28 | 4–CH3C6H4 | High | No | Mod. Soluble | Yes | Yes |
P29 | 2–NH2–3–OH–C6H3 | High | No | Mod. Soluble | No | No |
P30 | CH=CH–3,4,5–OHC6H3 | Low | No | Mod. Soluble | No | No |
P31 | CH=CH–4–OHC6H4 | High | No | Mod. Soluble | No | No |
P32 | 2–OCOCH3C6H4 | High | No | Mod. Soluble | No | No |
P33 | 2–OH–3–CH3C6H3 | High | No | Mod. Soluble | No | No |
P34 | 2–OH–5–SO3HC6H3 | Low | No | Mod. Soluble | No | No |
P35 | 3–CH3–4–NO2C6H3 | Low | No | Mod. Soluble | No | No |
P36 | 4–CH3–6–NO2C6H3 | Low | No | Mod. Soluble | No | No |
P37 | CH3CHOH | High | No | Soluble | No | No |
P38 | 2,5–OHC6H3 | High | No | Mod. Soluble | No | No |
P39 | 3–OCH3–4–OHC6H3 | High | No | Mod. Soluble | No | No |
P40 | 4–OCH3C6H4 | High | No | Mod. Soluble | Yes | Yes |
P41 | COCH3 | High | No | Soluble | No | No |
P42 | CH2–CHOH–COOH | Low | No | Soluble | No | No |
P43 | Pyridine | High | No | Mod. Soluble | No | Yes |
P44 | CH=CH–COOH | High | No | Soluble | No | No |
P45 | CH=CH2 | High | No | Mod. Soluble | No | No |
P46 | (CH2OH)5 | Low | No | Very Soluble | No | No |
P47 | COOH | High | No | Soluble | No | No |
P48 | (CH2)3COOH | High | No | Soluble | No | No |
P49 | (CH2OH)2COOH | Low | No | Soluble | No | No |
P50 | CH2NHCOC6H5 | High | No | Mod. Soluble | No | Yes |
PAS | – | High | No | Very Soluble | No | No |
Isoniazid | – | High | No | Very Soluble | No | No |
Ethambutol | – | High | No | Very Soluble | No | No |
