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	1-Methylnaphthalene
	Molecular Formula	C11H10
	IUPAC Name*	1-methylnaphthalene
	SMILES	CC1=CC=CC2=CC=CC=C12
	InChI	InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3
	InChIKey	QPUYECUOLPXSFR-UHFFFAOYSA-N
	Synonyms	1-METHYLNAPHTHALENE; 90-12-0; METHYLNAPHTHALENE; alpha-Methylnaphthalene; 1321-94-4; Naphthalene, 1-methyl-; Naphthalene, methyl-; 1-methyl-naphthalene; alpha-methyl naphthalenes; Methyl naphthalene; 1-Methylnapththalene; FEMA No. 3193; .alpha.-Methylnaphthalene; 1-Methyl naphthalene; Methyl-1-naphthalene; CHEMBL383808; CHEBI:50717; E7SK1Y1311; NSC-3574; DSSTox_CID_877; DSSTox_RID_75841; DSSTox_GSID_20877; FEMA Number 3193; Naphthalene, alpha-methyl-; 1-Methylnaphthalene, analytical standard; CAS-90-12-0; CCRIS 6151; HSDB 5268; NSC 3574; EINECS 201-966-8; UNII-E7SK1Y1311; AI3-15378; methyl-naphthalene; 1-methylnaphtalene; MFCD00004034; MECHINAFU H; METHYNAPH H; naphthalene, 1-methyl; alpha-methyl-naphthalene; bmse000531; EC 201-966-8; 1-Methylnaphthalene, 95%; 1-Methylnaphthalene, 96%; MLS001050152; BIDD:ER0662; 1-Methylnaphthalene, >=95%; WLN: L66J B1; DTXSID9020877; FEMA 3193; NSC3574; 1-METHYLNAPHTHALENE [FHFI]; 1-METHYLNAPHTHALENE [HSDB]; AMY38999; ZINC1666852; Tox21_201768; Tox21_300339; BDBM50159279; STL283953; AKOS000120012; ZINC111457659; NCGC00091700-01; NCGC00091700-02; NCGC00091700-03; NCGC00254488-01; NCGC00259317-01; SMR001216533; DB-049234; DB-078596; FT-0608090; FT-0639430; FT-0658103; M0371; EN300-19783; 1-Methylnaphthalene 10 microg/mL in Cyclohexane; 1-Methylnaphthalene 10 microg/mL in Acetonitrile; A806392; A843450; Q161656; J-505002; Z104475342; 1-Methylnaphthalene, TraceCERT(R), certified reference material
	CAS	1321-94-4
	PubChem CID	7002
	ChEMBL ID	CHEMBL383808

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Naphthalenes Subclass: No Rank at Level Subclass Direct Parent: Naphthalenes	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:	142.2	ALogp:	3.9
HBD:	0	HBA:	0
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	0.0	Aromatic Rings:	2
Heavy Atoms:	11	QED Weighted:	0.522

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.345	MDCK Permeability:	0.00002160
Pgp-inhibitor:	0.005	Pgp-substrate:	0.028
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.945
30% Bioavailability (F30%):	0.653

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.7	Plasma Protein Binding (PPB):	95.83%
Volume Distribution (VD):	1.174	Fu:	4.20%

ADMET: Metabolism

CYP1A2-inhibitor:	0.985	CYP1A2-substrate:	0.848
CYP2C19-inhibitor:	0.856	CYP2C19-substrate:	0.487
CYP2C9-inhibitor:	0.429	CYP2C9-substrate:	0.752
CYP2D6-inhibitor:	0.298	CYP2D6-substrate:	0.904
CYP3A4-inhibitor:	0.144	CYP3A4-substrate:	0.294

ADMET: Excretion

Clearance (CL):

9.868

Half-life (T1/2):

0.306

ADMET: Toxicity

hERG Blockers:	0.059	Human Hepatotoxicity (H-HT):	0.033
Drug-inuced Liver Injury (DILI):	0.457	AMES Toxicity:	0.648
Rat Oral Acute Toxicity:	0.068	Maximum Recommended Daily Dose:	0.129
Skin Sensitization:	0.86	Carcinogencity:	0.828
Eye Corrosion:	0.901	Eye Irritation:	0.997
Respiratory Toxicity:	0.211

*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
ENC000169		0.561			D0O6IZ		0.481
ENC000047		0.512			D04JEE		0.458
ENC000675		0.488			D05FTJ		0.414
ENC000714		0.457			D02WCI		0.412
ENC000321		0.442			D01AYJ		0.403
ENC001388		0.436			D01AXB		0.403
ENC000025		0.422			D00HPK		0.386
ENC000179		0.421			D0H5LK		0.375
ENC000028		0.421			D0B4DC		0.370
ENC000036		0.420			D0K1XK		0.367

*Note: the compound similarity was calculated by RDKIT.