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	5-(hydroxymethyl)-1H-pyrrole-2-carbaldehyde
	Molecular Formula	C6H7NO2
	IUPAC Name*	5-(hydroxymethyl)-1H-pyrrole-2-carbaldehyde
	SMILES	C1=C(NC(=C1)C=O)CO
	InChI	InChI=1S/C6H7NO2/c8-3-5-1-2-6(4-9)7-5/h1-3,7,9H,4H2
	InChIKey	SRPREECLSOIPNK-UHFFFAOYSA-N
	Synonyms	5-(hydroxymethyl)-1H-pyrrole-2-carbaldehyde; 67350-50-9; CHEBI:604731; 5-(hydroxymethyl)pyrrole-2-carboxaldehyde; 2-amino-6-(2-formyl-5-hydroxymethyl-1-pyrrolyl)-hexanoic acid; Epitope ID:141491; 2-Formyl-5-hydroxymethylpyrrol; CHEMBL499556; SCHEMBL17712572; DTXSID60497250; MFCD18810197; ZINC14491618; SB62063; AS-50199; CS-0157346; EN300-364250; O11303; 1H-Pyrrole-2-carboxaldehyde,5-(hydroxymethyl)-(9ci); Q27225782
	CAS	67350-50-9
	PubChem CID	12416228
	ChEMBL ID	CHEMBL499556

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic oxygen compounds Class: Organooxygen compounds Subclass: Carbonyl compounds Direct Parent: Aryl-aldehydes	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:	125.13	ALogp:	-0.3
HBD:	2	HBA:	2
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	53.1	Aromatic Rings:	1
Heavy Atoms:	9	QED Weighted:	0.572

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.524	MDCK Permeability:	0.00001460
Pgp-inhibitor:	0	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.01	20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.025

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.762	Plasma Protein Binding (PPB):	18.55%
Volume Distribution (VD):	1.017	Fu:	84.13%

ADMET: Metabolism

CYP1A2-inhibitor:	0.294	CYP1A2-substrate:	0.103
CYP2C19-inhibitor:	0.043	CYP2C19-substrate:	0.065
CYP2C9-inhibitor:	0.008	CYP2C9-substrate:	0.448
CYP2D6-inhibitor:	0.003	CYP2D6-substrate:	0.468
CYP3A4-inhibitor:	0.007	CYP3A4-substrate:	0.167

ADMET: Excretion

Clearance (CL):

6.49

Half-life (T1/2):

0.917

ADMET: Toxicity

hERG Blockers:	0.02	Human Hepatotoxicity (H-HT):	0.085
Drug-inuced Liver Injury (DILI):	0.091	AMES Toxicity:	0.043
Rat Oral Acute Toxicity:	0.164	Maximum Recommended Daily Dose:	0.013
Skin Sensitization:	0.205	Carcinogencity:	0.031
Eye Corrosion:	0.119	Eye Irritation:	0.99
Respiratory Toxicity:	0.969

*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
ENC001019		0.389			D0E9CD		0.250
ENC000005		0.282			D05OIS		0.231
ENC000166		0.282			D08ZEB		0.191
ENC000412		0.270			D0Y7DP		0.183
ENC000748		0.268			D07HBX		0.182
ENC000696		0.268			D0C6OQ		0.179
ENC000068		0.250			D01CRB		0.176
ENC000003		0.250			D0V9EN		0.176
ENC000414		0.250			D0S2BV		0.175
ENC004043		0.245			D05EJG		0.175

*Note: the compound similarity was calculated by RDKIT.