Study of the Variability of the Chemical Profile, and Biological Activity Approaches of Hedychium coronarium J. Koenig Essential Oil from Different Habitats of Uttarakhand, India

Table 13

ADMET profile of major compounds of different H. coronarium essential oils.

Compounds	α-Pinene	1,8-Cineole	(+)-Linalool	α-Terpineol	β-Caryophyllene	α-Terpinyl acetate	Coronarin E
TPSA (Å^2)	0.00	9.23	20.23	20.23	0.00	26.30	13.14
Consensus log Po/w	3.44	2.67	2.66	2.53	4.24	3.04	5.22
Mol wt (g/mol)	136.23	154.25	154.25	154.25	204.35	196.29	284.44
nRB	0	0	4	1	0	3	2
nOHA	0	1	1	1	0	2	1
nOND	0	0	1	1	0	0	0
WLOGP	3.00	2.74	2.67	2.50	4.73	3.07	5.98
Water solubility	Soluble	Soluble	Soluble	Soluble	Soluble	Soluble	Moderate
GI absorption	Low	High	High	High	Low	High	Low
BBB permeant	Yes	Yes	Yes	Yes	No	Yes	No
P-gp substrate	No	No	No	No	No	No	No
CYP1A2 inhibitor	No	No	No	No	No	No	No
CYP2C19 inhibitor	No	No	No	No	Yes	No	Yes
CYP2C9 inhibitor	Yes	No	No	No	Yes	Yes	Yes
CYP2D6 inhibitor	No	No	No	No	No	No	No
CYP3A4 inhibitor	No	No	No	No	No	No	No
Log Kp (cm/s) (skin permeation)	−3.95	−5.30	−5.13	−4.83	−4.44	−4.69	−3.64
Lipinski	Yes	Yes	Yes	Yes	Yes	Yes	Yes
Lipinski violation	1	0	0	0	1	0	1
Bioavailability score	0.55	0.55	0.55	0.55	0.55	0.55	0.55
Hepatotoxicity	No	No	No	No	No	Yes	No
Carcinogenicity	No	No	No	No	No	No	No
Cytotoxicity	No	No	No	No	No	No	No
Immunotoxicity	No	No	No	No	Yes	No	Yes
Mutagenicity	No	No	No	No	No	No	No
Predicted LD50 (mg/kg)	3700	2480	2200	2830	5300	4800	2560
Toxicity class	V	V	V	V	V	V	V

ADMET: absorption, distribution, metabolism, excretion and toxicity, lipophilicity, pharmacokinetics, drug likeliness, toxicological properties, TPSA: topological polar surface area, nRB: no. of rotatable bonds, nOHA: no. of H-bond acceptor, nOHD: no. of H-bond donor, WLOGP: water partition coefficient, GI absorption: gastrointestinal absorption, BBB: blood-brain barrier, P-gp: permeability glycoprotein, CYP: cytochrome P450, Toxicity class: (class I: fatal if swallowed (LD₅₀ ≤ 5), class II: fatal if swallowed (5 < LD₅₀ ≤ 50), class III: toxic if swallowed (50 < LD₅₀ ≤ 300), class IV: harmful if swallowed (300 < LD₅₀ ≤ 2000), class V: may be harmful if swallowed (2000 < LD₅₀ ≤ 5000), class VI: non-toxic (LD₅₀ > 5000)).