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	7-Amino-4-methylcoumarin
	Molecular Formula	C10H9NO2
	IUPAC Name*	7-amino-4-methylchromen-2-one
	SMILES	CC1=CC(=O)OC2=C1C=CC(=C2)N
	InChI	InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3
	InChIKey	GLNDAGDHSLMOKX-UHFFFAOYSA-N
	Synonyms	7-Amino-4-methylcoumarin; 26093-31-2; Coumarin 120; 7-Amino-4-methyl-2H-chromen-2-one; 2H-1-Benzopyran-2-one, 7-amino-4-methyl-; 4-Methyl-7-aminocoumarin; Coumarin, 7-amino-4-methyl-; 7-AMINO-4-METHYL-CHROMEN-2-ONE; 7-amino-4-methylchromen-2-one; AMC; Coumarin 440; 7-amino-4-methyl-2H-1-Benzopyran-2-one; MFCD00006868; OCY3JCT44X; 7-amino-4-methyl coumarin; 7-amino-4-methyl-coumarin; MLS000057660; C10H9NO2; CHEBI:51771; NSC45796; NSC-45796; SMR000067752; (4-Methyl-2-oxo-2H-chromen-7-yl)amine; C 120; CCRIS 4961; EINECS 247-454-8; UNII-OCY3JCT44X; NSC 45796; MCM; NH2Mec; Coumarin 120; AMC; 7-Amino-4-methycoumarin; Maybridge1_002279; 7-amino-4-methylcoumarine; MolMap_000069; 4-methyl-7-amino-coumarin; 7-AMC; Oprea1_663585; SCHEMBL37677; cid_92249; CHEMBL270672; BDBM71742; HMS547P13; ZINC57949; DTXSID40885333; 7-Amino-4-methylcoumarin, 99%; 7-azanyl-4-methyl-chromen-2-one; HMS2343I18; HMS3604G16; HY-D0027; AM9859; HB0694; STK290900; 7-amino-4-methyl-1-benzopyran-2-one; AKOS000308736; CS-W008774; DB08168; PS-6205; SDCCGMLS-0028516.P002; 7-Amino-4-methyl-2H-chromen-2-one #; AC-23087; SY009093; EU-0033321; FT-0621347; FT-0621348; M0760; EN300-05587; A-6591; C01386; 7-Amino-4-methylcoumarin - CAS 26093-31-2; SR-01000597170; J-100007; SR-01000597170-1; 7-Amino-4-methylcoumarin, Chromophore for substrates; Q27097396; Z57024337; 5-{[(4-chlorophenyl)amino]sulfonyl}-3-methyl-N-[3-(trifluoromethyl)benzyl]-1H-pyrazole-4-carboxamide
	CAS	26093-31-2
	PubChem CID	92249
	ChEMBL ID	CHEMBL270672

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Coumarins and derivatives Subclass: No Rank at Level Subclass Direct Parent: Coumarins and derivatives	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:	175.18	ALogp:	1.6
HBD:	1	HBA:	3
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	52.3	Aromatic Rings:	2
Heavy Atoms:	13	QED Weighted:	0.493

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.801	MDCK Permeability:	0.00002540
Pgp-inhibitor:	0.001	Pgp-substrate:	0.999
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.79
30% Bioavailability (F30%):	0.997

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.279	Plasma Protein Binding (PPB):	77.88%
Volume Distribution (VD):	0.987	Fu:	32.31%

ADMET: Metabolism

CYP1A2-inhibitor:	0.957	CYP1A2-substrate:	0.885
CYP2C19-inhibitor:	0.392	CYP2C19-substrate:	0.169
CYP2C9-inhibitor:	0.167	CYP2C9-substrate:	0.4
CYP2D6-inhibitor:	0.07	CYP2D6-substrate:	0.856
CYP3A4-inhibitor:	0.252	CYP3A4-substrate:	0.228

ADMET: Excretion

Clearance (CL):

10.103

Half-life (T1/2):

0.334

ADMET: Toxicity

hERG Blockers:	0.07	Human Hepatotoxicity (H-HT):	0.172
Drug-inuced Liver Injury (DILI):	0.728	AMES Toxicity:	0.309
Rat Oral Acute Toxicity:	0.488	Maximum Recommended Daily Dose:	0.425
Skin Sensitization:	0.736	Carcinogencity:	0.778
Eye Corrosion:	0.459	Eye Irritation:	0.991
Respiratory Toxicity:	0.639

*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
ENC001539		0.714			D0FA2O		0.361
ENC001393		0.482			D0C4YC		0.300
ENC002806		0.400			D01WJL		0.300
ENC000078		0.390			D0G5UB		0.297
ENC001537		0.389			D0R9OH		0.297
ENC001561		0.385			D0S2BT		0.294
ENC001447		0.358			D08ZEB		0.288
ENC000982		0.356			D09TBD		0.288
ENC003861		0.354			D08GSF		0.281
ENC001381		0.351			D08SKH		0.281

*Note: the compound similarity was calculated by RDKIT.