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-methyl-2-(1-methylethylidene)furo[3,2-h]isoquinolin-3(2H)-one
	Molecular Formula	C15H13NO2
	IUPAC Name*	7-methyl-2-propan-2-ylidenefuro[3,2-h]isoquinolin-3-one
	SMILES	CC1=CC2=C(C=N1)C3=C(C=C2)C(=O)C(=C(C)C)O3
	InChI	InChI=1S/C15H13NO2/c1-8(2)14-13(17)11-5-4-10-6-9(3)16-7-12(10)15(11)18-14/h4-7H,1-3H3
	InChIKey	KJJZKDAMKKPUPJ-UHFFFAOYSA-N
	Synonyms	7-methyl-2-(1-methylethylidene)furo[3,2-h]isoquinolin-3(2H)-one; CHEMBL332745; TMC-120B; TMC-120-B; 7-methyl-2-propan-2-ylidenefuro[3,2-h]isoquinolin-3-one; furo[3,2-h]isoquinolin-3(2H)-one, 7-methyl-2-(1-methylethylidene)-
	CAS	NA
	PubChem CID	640952
	ChEMBL ID	CHEMBL332745

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Isoquinolines and derivat Subclass: No Rank at Level Subclass Direct Parent: Isoquinolines and derivat	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:	239.27	ALogp:	3.5
HBD:	0	HBA:	3
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	39.2	Aromatic Rings:	3
Heavy Atoms:	18	QED Weighted:	0.648

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.818	MDCK Permeability:	0.00001790
Pgp-inhibitor:	0.007	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.004
30% Bioavailability (F30%):	0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.018	Plasma Protein Binding (PPB):	91.48%
Volume Distribution (VD):	0.87	Fu:	9.54%

ADMET: Metabolism

CYP1A2-inhibitor:	0.977	CYP1A2-substrate:	0.82
CYP2C19-inhibitor:	0.408	CYP2C19-substrate:	0.173
CYP2C9-inhibitor:	0.473	CYP2C9-substrate:	0.485
CYP2D6-inhibitor:	0.583	CYP2D6-substrate:	0.798
CYP3A4-inhibitor:	0.449	CYP3A4-substrate:	0.146

ADMET: Excretion

Clearance (CL):

8.122

Half-life (T1/2):

0.303

ADMET: Toxicity

hERG Blockers:	0.01	Human Hepatotoxicity (H-HT):	0.894
Drug-inuced Liver Injury (DILI):	0.981	AMES Toxicity:	0.395
Rat Oral Acute Toxicity:	0.84	Maximum Recommended Daily Dose:	0.544
Skin Sensitization:	0.734	Carcinogencity:	0.811
Eye Corrosion:	0.003	Eye Irritation:	0.052
Respiratory Toxicity:	0.949

*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
ENC003392		0.569			D0FA2O		0.260
ENC002641		0.515			D09MGR		0.258
ENC001953		0.493			D0G5UB		0.250
ENC002979		0.457			D01PZD		0.247
ENC002640		0.443			D07JGT		0.247
ENC002485		0.437			D08SKH		0.247
ENC002693		0.419			D03GET		0.246
ENC004986		0.419			D0G4KG		0.241
ENC003543		0.337			D0J6WW		0.239
ENC004956		0.314			D03ZBN		0.238

*Note: the compound similarity was calculated by RDKIT.