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	1-Methylpyrrole-2-carboxaldehyde
	Molecular Formula	C6H7NO
	IUPAC Name*	1-methylpyrrole-2-carbaldehyde
	SMILES	CN1C=CC=C1C=O
	InChI	InChI=1S/C6H7NO/c1-7-4-2-3-6(7)5-8/h2-5H,1H3
	InChIKey	OUKQTRFCDKSEPL-UHFFFAOYSA-N
	Synonyms	1192-58-1; 1-Methylpyrrole-2-carboxaldehyde; 1-Methyl-1H-pyrrole-2-carbaldehyde; N-Methylpyrrole-2-carboxaldehyde; 1-Methylpyrrole-2-carbaldehyde; N-Methyl-2-pyrrolecarboxaldehyde; 1-Methyl-1H-pyrrole-2-carboxaldehyde; 2-Formyl-1-methylpyrrole; 1-Methyl-2-pyrrolecarboxaldehyde; 1H-Pyrrole-2-carboxaldehyde, 1-methyl-; 1-Methyl-2-formylpyrrole; NSC 72386; 1H-Pyrrolecarboxaldehyde, 1-methyl-; M0HYH3D7SX; 1-Methyl-2-pyrrolaldehyde; N-methylpyrrole-2-carbaldehyde; N-METHYL-2-FORMYLPYRROLE; 1-methylpyrrole-2-carboxyaldehyde; N-Methylpyrrole-2-carboxy aldehyde; NSC-72386; EINECS 214-755-0; UNII-M0HYH3D7SX; 1-Methylpyrrole-2-aldehyde; BRN 0107811; 1-methylpyrrol-2-carbaldehyde; NSC72386; MFCD00003087; 1-Methylformylpyrrole; N-Methylpyrrole-2-aldehyde; WLN: T5NJ A1 BVH; 5-21-07-00177 (Beilstein Handbook Reference); SCHEMBL260478; n-methyl-2-pyrrolecarbaldehyde; 1methyl-2-pyrrolecarboxaldehyde; N-methylpyrrol-2-carboxaldehyde; 1-Methyl-2-formyl-1H-pyrrole; CHEMBL2229659; FEMA NO. 4332; DTXSID20152338; methyl-1H-pyrrole-2-carbaldehyde; 1-methyl pyrrole-2-carboxaldehyde; 1-methyl-2-pyrrole carboxaldehyde; CHEBI:193607; 1-Methyl-Pyrrole-2-carboxaldehyde; ZINC130187; 1-methyl-1H-pyrrol-2-carbaldehyde; AMY19098; BBL001423; Pyrrole-2-carboxaldehyde, 1-methyl-; STK802640; AKOS000113751; CS-W021362; DS-1305; SB62009; N-Methyl-2-pyrrolecarboxaldehyde, 98%; FT-0608096; M1119; EN300-20969; P15926; W-108523; 1-METHYL-1H-PYRROLE-2-CARBOXALDEHYDE [FHFI]; N-Methyl-2-pyrrolecarboxaldehyde, analytical standard; Q27283313; F2190-0578; Z104485562
	CAS	1192-58-1
	PubChem CID	14504
	ChEMBL ID	CHEMBL2229659

*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:	109.13	ALogp:	0.5
HBD:	0	HBA:	1
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	22.0	Aromatic Rings:	1
Heavy Atoms:	8	QED Weighted:	0.497

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.524	MDCK Permeability:	0.00002350
Pgp-inhibitor:	0	Pgp-substrate:	0.003
Human Intestinal Absorption (HIA):	0.053	20% Bioavailability (F20%):	0.004
30% Bioavailability (F30%):	0.01

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.897	Plasma Protein Binding (PPB):	23.51%
Volume Distribution (VD):	1.724	Fu:	76.75%

ADMET: Metabolism

CYP1A2-inhibitor:	0.897	CYP1A2-substrate:	0.757
CYP2C19-inhibitor:	0.099	CYP2C19-substrate:	0.53
CYP2C9-inhibitor:	0.015	CYP2C9-substrate:	0.262
CYP2D6-inhibitor:	0.003	CYP2D6-substrate:	0.501
CYP3A4-inhibitor:	0.008	CYP3A4-substrate:	0.246

ADMET: Excretion

Clearance (CL):

9.187

Half-life (T1/2):

0.839

ADMET: Toxicity

hERG Blockers:	0.007	Human Hepatotoxicity (H-HT):	0.102
Drug-inuced Liver Injury (DILI):	0.039	AMES Toxicity:	0.05
Rat Oral Acute Toxicity:	0.075	Maximum Recommended Daily Dose:	0.115
Skin Sensitization:	0.105	Carcinogencity:	0.224
Eye Corrosion:	0.438	Eye Irritation:	0.893
Respiratory Toxicity:	0.783

*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
ENC000640		0.438			D0N0OU		0.263
ENC000190		0.313			D0S4BR		0.242
ENC000414		0.306			D0E9CD		0.238
ENC001334		0.289			D0TY5N		0.204
ENC000012		0.286			D0O7JW		0.203
ENC000166		0.270			D02CKX		0.200
ENC000412		0.257			D06BYV		0.196
ENC000552		0.256			D08EOD		0.189
ENC000649		0.256			D05QIM		0.188
ENC001839		0.250			D0X7NU		0.186

*Note: the compound similarity was calculated by RDKIT.