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	Lumichrome
	Molecular Formula	C12H10N4O2
	IUPAC Name*	7,8-dimethyl-1H-benzo[g]pteridine-2,4-dione
	SMILES	CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3
	InChI	InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)
	InChIKey	ZJTJUVIJVLLGSP-UHFFFAOYSA-N
	Synonyms	lumichrome; 7,8-Dimethylalloxazine; 1086-80-2; 7,8-dimethylbenzo[g]pteridine-2,4(1H,3H)-dione; Riboflavin lumichrome; Alloxazine, 7,8-dimethyl-; 7,8-dimethylisoalloxazine; Benzo[g]pteridine-2,4(1H,3H)-dione, 7,8-dimethyl-; Benzo(g)pteridine-2,4(1H,3H)-dione, 7,8-dimethyl-; 99U1UDJ2HM; CHEBI:17781; 7,8-dimethyl-1H-benzo[g]pteridine-2,4-dione; NSC-96911; 7,8-dimethylbenzo[g]pteridine-2,4(3H,10H)-dione; LUM; 7,8-dimethyl-10H-benzo[g]pteridine-2,4-dione; 7,8-Dimethylbenzo(g)pteridine-2,4(1H,3H)-dione; UNII-99U1UDJ2HM; Lumichrome (I); dimethylisoalloxazine; EINECS 214-120-8; MFCD00005021; NSC 96911; 2cc7; Alloxazine,8-dimethyl-; LUMICHROME [MI]; Oprea1_454036; SCHEMBL194906; CHEMBL1234101; CHEBI:37323; DTXSID70148600; HMS3604B12; ALBB-023287; NSC96911; Riboflavin Impurity 2 (Lumichrome); CCG-36441; ZINC12446789; AKOS003232003; AKOS003245099; DB04345; AS-56222; 7,8-Dimethylbenzo[g]pteridine-2,4-diol #; DB-040839; HY-115385; RIBOFLAVIN IMPURITY B [EP IMPURITY]; CS-0081855; D1066; FT-0603542; C01727; D78457; 7,8-dimethyl-1H-benzo[g]pteridine-2,4-quinone; Benzo[g]pteridine-2,3H)-dione, 7,8-dimethyl-; SR-01000198213; J-002180; SR-01000198213-1; Q27095157; 3CC7321C-61C5-4305-A0F0-EE1334A0C8A1; 7,8-DIMETHYLBENZO(G)PTERIDINE-2,4-(1H,3H)-DIONE; 7,8-Dimethylbenzo[g]pteridine-2,4(1H,3H)-dione (Lumichrome)
	CAS	1086-80-2
	PubChem CID	5326566
	ChEMBL ID	CHEMBL1234101

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Pteridines and derivative Subclass: Alloxazines and isoalloxa Direct Parent: Flavins	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:	242.23	ALogp:	1.1
HBD:	2	HBA:	4
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	84.0	Aromatic Rings:	3
Heavy Atoms:	18	QED Weighted:	0.579

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.926	MDCK Permeability:	0.00001230
Pgp-inhibitor:	0.003	Pgp-substrate:	0.094
Human Intestinal Absorption (HIA):	0.572	20% Bioavailability (F20%):	0.012
30% Bioavailability (F30%):	0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.042	Plasma Protein Binding (PPB):	94.56%
Volume Distribution (VD):	0.407	Fu:	4.04%

ADMET: Metabolism

CYP1A2-inhibitor:	0.956	CYP1A2-substrate:	0.986
CYP2C19-inhibitor:	0.069	CYP2C19-substrate:	0.058
CYP2C9-inhibitor:	0.01	CYP2C9-substrate:	0.032
CYP2D6-inhibitor:	0.017	CYP2D6-substrate:	0.035
CYP3A4-inhibitor:	0.038	CYP3A4-substrate:	0.258

ADMET: Excretion

Clearance (CL):

7.674

Half-life (T1/2):

0.835

ADMET: Toxicity

hERG Blockers:	0.073	Human Hepatotoxicity (H-HT):	0.388
Drug-inuced Liver Injury (DILI):	0.987	AMES Toxicity:	0.54
Rat Oral Acute Toxicity:	0.333	Maximum Recommended Daily Dose:	0.716
Skin Sensitization:	0.061	Carcinogencity:	0.649
Eye Corrosion:	0.003	Eye Irritation:	0.094
Respiratory Toxicity:	0.979

*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
ENC001115		0.367			D04QST		0.367
ENC000063		0.298			D01PZD		0.247
ENC000181		0.267			D0C6DT		0.245
ENC002723		0.259			D01XNB		0.245
ENC000066		0.258			D0E0SW		0.244
ENC001026		0.254			D0FA2O		0.244
ENC005958		0.250			D0O6KE		0.235
ENC005178		0.239			D05LEO		0.233
ENC001617		0.239			D05YBZ		0.224
ENC001024		0.238			D0V9YR		0.214

*Note: the compound similarity was calculated by RDKIT.