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Table 5 ADMET properties of hit compounds from A. indica, C. glaucum, and M. indica

From: In silico studies of bioactive compounds from selected African plants with inhibitory activity against nitric oxide synthase and arginase implicated in asthma

Class

Properties

Cromolyn Sodium

Catechin

Crinamine

Epicatechin

Nimbandiol

Nimbinene

Kaempferol

Nimbin

Ellagic acid

Lycorine

Quercetin

Absorption

BBB

Yes

No

Yes

No

Yes

Yes

No

Yes

No

Yes

No

Caco-2 permeability

No

No

Yes

No

No

No

No

No

No

Yes

No

GIA

High

High

High

High

High

High

High

High

High

High

High

Pgp-inhibitor

Yes

No

No

No

Yes

Yes

No

Yes

No

No

No

Pgp-substrate

No

No

No

Yes

Yes

Yes

No

Yes

No

No

Yes

Distribution

PPB

50.8% (Moderate)

112.0% (high)

86.7% (high)

112.0% (high)

85.1% (high)

76.0% (slightly high)

106.1% (high)

78.8% (slightly high)

99.3% (high)

78.5% (slightly high)

117.5% (high)

Sub-cellular localization

Mitochondria

Mitochondria

Lysosomes

Mitochondria

Mitochondria

Mitochondria

Mitochondria

Mitochondria

Mitochondria

Mitochondria

Mitochondria

Metabolism

CYP450 1A2 inhibition

No

No

No

No

No

No

Yes

No

No

Yes

Yes

CYP450 3A4 inhibition

No

No

No

No

No

Yes

Yes

Yes

No

No

Yes

CYP450 3A4 substrate

No

No

Yes

No

Yes

Yes

Yes

Yes

No

Yes

No

CYP450 2C9 inhibition

No

No

No

No

No

No

Yes

No

No

No

No

CYP450 2C9 substrate

No

No

No

No

No

No

No

No

No

No

No

CYP450 2C19 inhibition

No

No

No

No

No

No

Yes

No

No

No

No

CYP450 2D6 inhibition

No

No

Yes

No

No

No

No

No

No

Yes

Yes

CYP450 2D6 substrate

No

Yes

Yes

Yes

No

No

No

No

No

Yes

No

UGT catalyzed

No

Yes

No

Yes

Yes

No

Yes

No

Yes

Yes

Yes

Toxicity

Acute oral toxicity

Class iii

Class iv

Class iii

Class iv

Class iii

Class iii

Class ii

Class iii

Class ii

Class iii

Class ii

hERG inhibitor

No

No

No

No

Yes

Yes

No

Yes

No

No

No

Human hepatotoxicity

Yes

No

No

No

Yes

Yes

Yes

Yes

Yes

No

No

Ames mutagenicity

No

Yes

No

Yes

No

No

Yes

No

No

Yes

No

Carcinogens

No

No

No

No

No

No

No

No

No

No

No

  1. BBB blood-brain barrier, GIA gastrointestinal absorption, PPB plasma protein binding, hERG human ether-a-go-go