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Table 1 Physicochemical descriptors and ADME-related properties of compounds 4a and 4c

From: In vitro antiplasmodial activity, pharmacokinetic profiles and interference in isoprenoid pathway of 2-aniline-3-hydroxy-1.4-naphthoquinone derivatives

Descriptors Compounds
4a 4c
MW 265.26 295.29
HBD 2 2
HBA 4 5
Rotatable bonds 2 3
Rigid bonds 19 19
Flexibility 0.10 0.14
Carbon atoms 16 17
Hetero atoms 4 5
H/C ratio 0.25 0.29
Ring 2 2
Max size ring 10 10
Total charge 0 0
Fsp3 0.00 0.06
Stereo centres 0 0
Polarizability (cm2/V) 28.17 30.70
Refractivity (m3/mol) 78.11 84.57
PSA (Å2) 66.4 75.63
logP 3.24 3.21
logD 1.88 1.72
logSw − 3.68 − 3.75
HIA (%) 93.67 93.85
Caco2 (nm/s) 20.20 21.55
MDCK (nm/s) 343.27 208.47
logKp − 3.59 − 3.60
BBB (C. brain/C. blood) 0.63 0.07
PPB (%) 86.91 85.73