Astaxanthin-Mediated Bacterial Lethality: Evidence from Oxidative Stress Contribution and Molecular Dynamics Simulation

Table 3

ADMET properties of astaxanthin and reference antibiotics.

Ligands

MW <500 (g/mol)

WS

GI absorption

BBB permeant

pgp

Inhibitor of CYP 450 s

LV

BS

H

C

IM

M

CY

LD 50 (mg/kg)

TC

CYP 1A2

CYP 2C19

CYP 2C9

CYP 2D6

CYP 3A4

Astaxanthin

596.84

4

2

6.63

MS

Low

N

Y

N

N

N

N

N

2

0.17

I

I

I

I

I

4600

5

Novobiocin

612.62

11

5

3.23

MS

Low

N

N

N

N

N

N

Y

2

0.17

I

I

A

I

I

962

4

Ciprofloxacin

331.34

5

2

2.24

S

High

N

Y

N

N

N

N

N

0

0.55

I

I

I

A

I

2000

4

MW: molecular weight; HB-A: hydrogen bond acceptor; HB-D: hydrogen bond donor; Pgp substrate: permeability glycoprotein substrate; WS: water solubility; CYP: cytochrome; MS: moderately soluble; GI absorption: gastrointestinal absorption; S: soluble; N: no; Y: yes; I: inactive; A: active; LV: Lipinski violations; BS: bioavailability score; H: hepatotoxicity; C: carcinogenicity; IM: immunotoxicity; M: mutagenicity; CY: cytotoxicity; LD: lethal dose; TC: toxicity class; BBB permeant: blood-brain barrier permeation; Log P_o/w: partition coefficient.