Table 3 Physicochemical properties of compounds (1–4).
From: Synthesis of potent MDA-MB 231 breast cancer drug molecules from single step
Physicochemical parameters | Dimeric pyridinium bromide (DPB) | |||
|---|---|---|---|---|
DPB1 | DPB2 | DPB3 | DPB4 | |
Lipophilicity (XLOGP3) | 3.41 | 3.96 | 2.71 | 3.72 |
Size (MW; g/mol) | 256.39 | 290.40 | 286.42 | 320.43 |
Molar reactivity | 82.30 | 92.53 | 91.11 | 101.34 |
Polarity (TPSA; Ã…2) | 7.76 | 7.76 | 59.80 | 59.80 |
Solubility (LogS) | − 3.65 | − 4.48 | − 3.35 | − 4.18 |
Saturation (Fraction; Csp3) | 0.41 | 0.20 | 0.41 | 0.20 |
Flexibility (number of rotatable bonds) | 6 | 4 | 6 | 4 |
HBA(N + O) | 0 | 0 | 0 | 0 |
HBD(NH + OH) | 0 | 0 | 2 | 2 |
BBB permeant | Yes | Yes | Yes | Yes |
Log Kp (skin permeation; cm/s) | − 5.44 | − 5.26 | − 6.12 | − 5.93 |
P-gp substrate | Yes | Yes | Yes | Yes |
Log Po/w | 2.75 | 2.98 | 1.93 | 2.16 |
Bioavailability score | 0.55 | 0.55 | 0.55 | 0.55 |
CYP1A2, CYP2C19, CYP2C9, CYP2D6, and CYP3A4 | CYP2D6 (yes) | CYP2D6 (yes) | CYP2D6 (yes) | CYP2D6 (yes) |
