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	Fumiquinazoline F
	Molecular Formula	C21H18N4O2
	IUPAC Name*	(1S,4R)-4-(1H-indol-3-ylmethyl)-1-methyl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione
	SMILES	C[C@H]1C2=NC3=CC=CC=C3C(=O)N2[C@@H](C(=O)N1)CC4=CNC5=CC=CC=C54
	InChI	InChI=1S/C21H18N4O2/c1-12-19-24-17-9-5-3-7-15(17)21(27)25(19)18(20(26)23-12)10-13-11-22-16-8-4-2-6-14(13)16/h2-9,11-12,18,22H,10H2,1H3,(H,23,26)/t12-,18+/m0/s1
	InChIKey	SUVZUTHVKIBYOH-KPZWWZAWSA-N
	Synonyms	FUMIQUINAZOLINE F; CHEBI:64550; (1S,4R)-4-(1H-indol-3-ylmethyl)-1-methyl-2H-pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione; (?)-Fumiquinazoline F; CHEMBL2229117; DTXSID30891847; C22145; Q27133342; (1S,4R)-4-(1H-indol-3-ylmethyl)-1-methyl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione; 169626-35-1
	CAS	169626-35-1
	PubChem CID	10089772
	ChEMBL ID	CHEMBL2229117

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Diazanaphthalenes Subclass: Benzodiazines Direct Parent: Quinazolines	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:	358.4	ALogp:	2.5
HBD:	2	HBA:	3
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	77.6	Aromatic Rings:	5
Heavy Atoms:	27	QED Weighted:	0.574

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.924	MDCK Permeability:	0.00000719
Pgp-inhibitor:	0.011	Pgp-substrate:	0.003
Human Intestinal Absorption (HIA):	0.008	20% Bioavailability (F20%):	0.146
30% Bioavailability (F30%):	0.265

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.557	Plasma Protein Binding (PPB):	94.28%
Volume Distribution (VD):	1.359	Fu:	3.46%

ADMET: Metabolism

CYP1A2-inhibitor:	0.369	CYP1A2-substrate:	0.458
CYP2C19-inhibitor:	0.903	CYP2C19-substrate:	0.221
CYP2C9-inhibitor:	0.818	CYP2C9-substrate:	0.83
CYP2D6-inhibitor:	0.51	CYP2D6-substrate:	0.634
CYP3A4-inhibitor:	0.932	CYP3A4-substrate:	0.614

ADMET: Excretion

Clearance (CL):

4.372

Half-life (T1/2):

0.281

ADMET: Toxicity

hERG Blockers:	0.054	Human Hepatotoxicity (H-HT):	0.916
Drug-inuced Liver Injury (DILI):	0.924	AMES Toxicity:	0.312
Rat Oral Acute Toxicity:	0.651	Maximum Recommended Daily Dose:	0.89
Skin Sensitization:	0.097	Carcinogencity:	0.35
Eye Corrosion:	0.003	Eye Irritation:	0.028
Respiratory Toxicity:	0.686

*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
ENC005478		1.000			D0BV3J		0.351
ENC003272		0.615			D0G9YH		0.350
ENC004267		0.582			D02DMQ		0.345
ENC002127		0.569			D04VKS		0.342
ENC004931		0.536			D02TJS		0.330
ENC003666		0.534			D0B1FE		0.330
ENC002940		0.531			D08FTG		0.323
ENC006010		0.515			D0QV5T		0.314
ENC001912		0.510			D0E3OF		0.312
ENC004934		0.510			D05EJG		0.304

*Note: the compound similarity was calculated by RDKIT.