EMNPD

NPs Basic Information
NPs Species Source
NPs Content
NPs Biological Activity
NPs Physi-Chem Properties
NPs ADMET Properties
Similar NPs and Drugs

NPs Basic Information

Download MOL File	Name	2-Isopropyl-5-methylanisole
	Molecular Formula	C11H16O
	IUPAC Name*	2-methoxy-4-methyl-1-propan-2-ylbenzene
	SMILES	CC1=CC(=C(C=C1)C(C)C)OC
	InChI	InChI=1S/C11H16O/c1-8(2)10-6-5-9(3)7-11(10)12-4/h5-8H,1-4H3
	InChIKey	LSQXNMXDFRRDSJ-UHFFFAOYSA-N
	Synonyms	Thymol methyl ether; 1076-56-8; 2-Isopropyl-5-methylanisole; O-Methylthymol; Thymyl methyl ether; Methyl thymyl ether; 3-Methoxy-p-cymene; 4-Isopropyl-3-methoxytoluene; 1-Isopropyl-2-methoxy-4-methylbenzene; Methyl thymol ether; Benzene, 2-methoxy-4-methyl-1-(1-methylethyl)-; ANISOLE, 2-ISOPROPYL-5-METHYL-; 2-methoxy-4-methyl-1-propan-2-ylbenzene; 1-Methyl-3-methoxy-4-isopropylbenzene; methylthymol; FEMA No. 3436; Thymol methyl; Benzene,2-methoxy-4-methyl-1-(1-methylethyl)-; thymol Me ether; 2-methoxy-4-methyl-1-(propan-2-yl)benzene; 2-Methoxy-4-methyl-1-(1-methylethyl)benzene; Fema3436; VTE0C4390U; NSC-404221; Methylthymol, o-; EINECS 214-063-9; NSC 404221; BRN 2042889; UNII-VTE0C4390U; AI3-03431; thymyl methyl oxide; Methyl THYMYL oxide; starbld0009587; Thymol derivative, 21; DSSTox_CID_27617; DSSTox_RID_82455; DSSTox_GSID_47617; 4-06-00-03335 (Beilstein Handbook Reference); 3-METHOXY-PARA-CYMENE; SCHEMBL196752; 2-Isopropyl-5-methyl-Anisole; CHEMBL2424841; DTXSID5047617; CHEBI:167336; BDBM248170; ZINC1597137; Tox21_302575; MFCD01674973; NSC404221; 2-ISO PROPYL-5-METHYLANISOLE; AKOS015914183; Thymol methyl ether (= methyl thymol); NCGC00256877-01; LS-13985; CAS-1076-56-8; CS-0335474; FT-0754651; I0996; 1-Methyl-3-methoxy-4-isopropylbenzene, 98%; D91215; Q27292012; 1-METHYL-3-METHOXY-4-ISOPROPYL BENZENE [FHFI]; 1-Isopropyl-2-methoxy-4-methylbenzene, analytical standard
	CAS	1076-56-8
	PubChem CID	14104
	ChEMBL ID	CHEMBL2424841

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Monoterpenoids Direct Parent: Aromatic monoterpenoids	ClassyFire Version 1.0 PMID:27867422

NPs Species Source

	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference
	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.

**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name
	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name

NPs Physi-Chem Properties

Molecular Weight:	164.24	ALogp:	3.8
HBD:	0	HBA:	1
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	9.2	Aromatic Rings:	1
Heavy Atoms:	12	QED Weighted:	0.644

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.406	MDCK Permeability:	0.00002200
Pgp-inhibitor:	0.116	Pgp-substrate:	0.073
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.952
30% Bioavailability (F30%):	0.955

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.807	Plasma Protein Binding (PPB):	95.09%
Volume Distribution (VD):	2.204	Fu:	5.02%

ADMET: Metabolism

CYP1A2-inhibitor:	0.942	CYP1A2-substrate:	0.956
CYP2C19-inhibitor:	0.807	CYP2C19-substrate:	0.933
CYP2C9-inhibitor:	0.438	CYP2C9-substrate:	0.788
CYP2D6-inhibitor:	0.615	CYP2D6-substrate:	0.92
CYP3A4-inhibitor:	0.227	CYP3A4-substrate:	0.628

ADMET: Excretion

Clearance (CL):

8.538

Half-life (T1/2):

0.392

ADMET: Toxicity

hERG Blockers:	0.024	Human Hepatotoxicity (H-HT):	0.052
Drug-inuced Liver Injury (DILI):	0.519	AMES Toxicity:	0.043
Rat Oral Acute Toxicity:	0.063	Maximum Recommended Daily Dose:	0.052
Skin Sensitization:	0.088	Carcinogencity:	0.468
Eye Corrosion:	0.473	Eye Irritation:	0.977
Respiratory Toxicity:	0.046

*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs					Similar Drugs
NPs ID	NPs 2D Structure	Similarity Score			TTD ID	Drug 2D Structure	Similarity Score
ENC000679		0.683			D06GIP		0.605
ENC000172		0.553			D09GYT		0.385
ENC000368		0.439			D0A3HB		0.375
ENC000199		0.405			D05VIX		0.333
ENC000365		0.405			D0E9CD		0.319
ENC000180		0.400			D02EZM		0.292
ENC000347		0.386			D0X0RI		0.288
ENC001821		0.377			D02XJY		0.286
ENC001822		0.377			D06IXT		0.279
ENC000498		0.372			D0U5CE		0.274

*Note: the compound similarity was calculated by RDKIT.