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	3'-Methylacetanilide
	Molecular Formula	C9H11NO
	IUPAC Name*	N-(3-methylphenyl)acetamide
	SMILES	CC1=CC(=CC=C1)NC(=O)C
	InChI	InChI=1S/C9H11NO/c1-7-4-3-5-9(6-7)10-8(2)11/h3-6H,1-2H3,(H,10,11)
	InChIKey	ALMHSXDYCFOZQD-UHFFFAOYSA-N
	Synonyms	3'-Methylacetanilide; 537-92-8; N-Acetyl-m-toluidine; 3-Methylacetanilide; m-Acetotoluide; m-Acetotoluidide; N-(3-METHYLPHENYL)ACETAMIDE; m-Methylacetanilide; m-Acetotoluidine; m-Tolylacetamide; 3-Acetamidotoluene; N-m-Tolylacetamide; Aceto-m-aminotoluene; Acetamide, N-(3-methylphenyl)-; Acetotoluide; m-Acetotolidide; N-Acetyl-3-methylaniline; 1-Acetamido-3-methylbenzene; 3-ACETYLAMINOTOLUENE; NSC 3103; KY86R0888B; NSC-3103; m-Methyl acetanilide; N-Acetyl-n-toluidine; N-Acetoxy-3-toluidine; CCRIS 5955; EINECS 208-678-1; N1-(3-methylphenyl)acetamide; UNII-KY86R0888B; AI3-16907; meta-Acetotoluidide; 3\'-Methylacetanilide; DSSTox_CID_4412; DSSTox_RID_77391; M-ACETOTOLUIDE [MI]; DSSTox_GSID_24412; SCHEMBL12133; WLN: 1VMR C1; 3'-Methylacetanilide, 98%; MLS002415752; N-(3-Tolyl)acetic acid amide; N-ACETYL-META-TOLUIDINE; ACETYL-M-TOLUIDINE, N-; CHEMBL1528164; DTXSID6024412; NSC3103; HMS3039L06; ZINC153024; Tox21_200887; MFCD00014962; STK301244; AKOS003870217; AB01179; NCGC00091308-01; NCGC00091308-02; NCGC00258441-01; CAS-537-92-8; LS-13628; SMR001370913; DB-013357; A0062; CS-0204499; FT-0616116; D88205; W-105708; Q27282500; Ethyl3-(trifluoromethyl)-1,2,4-oxadiazole-5-carboxylate
	CAS	537-92-8
	PubChem CID	10843
	ChEMBL ID	CHEMBL1528164

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Anilides Direct Parent: Acetanilides	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:	149.19	ALogp:	1.7
HBD:	1	HBA:	1
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	29.1	Aromatic Rings:	1
Heavy Atoms:	11	QED Weighted:	0.653

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.32	MDCK Permeability:	0.00002970
Pgp-inhibitor:	0.002	Pgp-substrate:	0.288
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.005
30% Bioavailability (F30%):	0.847

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.92	Plasma Protein Binding (PPB):	38.90%
Volume Distribution (VD):	1.082	Fu:	54.68%

ADMET: Metabolism

CYP1A2-inhibitor:	0.933	CYP1A2-substrate:	0.934
CYP2C19-inhibitor:	0.49	CYP2C19-substrate:	0.839
CYP2C9-inhibitor:	0.07	CYP2C9-substrate:	0.452
CYP2D6-inhibitor:	0.045	CYP2D6-substrate:	0.742
CYP3A4-inhibitor:	0.042	CYP3A4-substrate:	0.528

ADMET: Excretion

Clearance (CL):

5.128

Half-life (T1/2):

0.781

ADMET: Toxicity

hERG Blockers:	0.033	Human Hepatotoxicity (H-HT):	0.539
Drug-inuced Liver Injury (DILI):	0.53	AMES Toxicity:	0.194
Rat Oral Acute Toxicity:	0.029	Maximum Recommended Daily Dose:	0.07
Skin Sensitization:	0.672	Carcinogencity:	0.164
Eye Corrosion:	0.053	Eye Irritation:	0.852
Respiratory Toxicity:	0.031

*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
ENC000239		0.486			D0U5QK		0.463
ENC000072		0.463			D02AQY		0.388
ENC000414		0.447			D01PJR		0.340
ENC000413		0.447			D0J9XZ		0.333
ENC000106		0.435			D0KD1U		0.323
ENC000368		0.425			D06MRT		0.322
ENC002213		0.413			D0X4ZR		0.309
ENC000391		0.404			D06LYG		0.298
ENC000612		0.395			D0M4VM		0.288
ENC002891		0.383			D0X4RN		0.288

*Note: the compound similarity was calculated by RDKIT.