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	3-Nitropropionic acid
	Molecular Formula	C3H5NO4
	IUPAC Name*	3-nitropropanoic acid
	SMILES	C(C[N+](=O)[O-])C(=O)O
	InChI	InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)
	InChIKey	WBLZUCOIBUDNBV-UHFFFAOYSA-N
	Synonyms	3-nitropropionic acid; 3-Nitropropanoic acid; 504-88-1; Bovinocidin; Hiptagenic acid; beta-Nitropropionic acid; 3-Nitropropionate; Propanoic acid, 3-nitro-; Propionic acid, 3-nitro-; 3-NP acid; beta-Nitropropanoic acid; NCI-C03076; NSC 64266; 3-nitro-propionic acid; BOVINOCIDIN (3-nitropropionic acid); NITROPROPIONIC ACID, BETA; .beta.-Nitropropionic acid; 3-NPA; beta-Nitropropanoate; 3-Nitroporpionic Acid; CHEBI:16348; QY4L0FOX0D; BNP; CHEMBL451226; NSC64266; NSC-64266; DSSTox_CID_982; DSSTox_RID_75904; 3-nitro-1-propionate; DSSTox_GSID_20982; CAS-504-88-1; CCRIS 454; HSDB 4147; Nitropropionic aci, beta; SR-01000076030; EINECS 208-003-0; UNII-QY4L0FOX0D; BRN 1759889; MFCD00007406; b-nitropropionic acid; Spectrum_001674; 3-Nitro-Propanoic acid; SpecPlus_000692; beta -nitropropionic acid; Nitropropionic acid, 3-; Spectrum2_000876; Spectrum3_000993; Spectrum4_001119; Spectrum5_001895; Lopac-N-5636; WLN: WN2VQ; Nitropropionic acid, .beta.; 3-Nitropropionic acid, 8CI; Lopac0_000838; SCHEMBL70072; BSPBio_002685; KBioGR_001598; KBioSS_002154; 4-02-00-00771 (Beilstein Handbook Reference); MLS001066410; 3-Nitropropionic acid, 97%; DivK1c_006788; SPECTRUM1504206; SPBio_000951; 3-NP; DTXSID1020982; 3-Nitropropionic acid, >=97%; BDBM82201; KBio1_001732; KBio2_002154; KBio2_004722; KBio2_007290; KBio3_001905; HMS2235N03; HMS3262H17; HMS3369D16; HMS3865D03; ZINC895862; Propanoic acid, 3-nitro- (9CI); BCP15066; Tox21_202460; Tox21_303007; Tox21_500838; BDBM50480795; CCG-40325; s3652; 3-NITROPROPIONIC ACID [HSDB]; AKOS006221915; AKOS015833440; 504-88-1 (FREE ACID); CS-W013591; HY-W012875; LP00838; SDCCGMLS-0066769.P001; SDCCGSBI-0050815.P003; 3-Nitropropanoic acid; 3-nitropropanoate; NCGC00015744-01; NCGC00015744-02; NCGC00015744-03; NCGC00015744-04; NCGC00015744-05; NCGC00015744-06; NCGC00015744-07; NCGC00015744-11; NCGC00094169-01; NCGC00094169-02; NCGC00094169-03; NCGC00094169-04; NCGC00256389-01; NCGC00260009-01; NCGC00261523-01; SMR000471863; 3-Nitropropionic acid - CAS 504-88-1; DB-008848; EU-0100838; FT-0632243; C05669; F17743; N 5636; 2-(4-Nitrophenylamino)thiazole-4-carboxylicacid; Q223104; SR-01000076030-1; SR-01000076030-5
	CAS	504-88-1
	PubChem CID	1678
	ChEMBL ID	CHEMBL451226

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic 1,3-dipolar compo Class: Allyl-type 1,3-dipolar or Subclass: Organic nitro compounds Direct Parent: C-nitro compounds	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:	119.08	ALogp:	-0.5
HBD:	1	HBA:	4
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	83.1	Aromatic Rings:	0
Heavy Atoms:	8	QED Weighted:	0.424

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.44	MDCK Permeability:	0.00177134
Pgp-inhibitor:	0.001	Pgp-substrate:	0.003
Human Intestinal Absorption (HIA):	0.015	20% Bioavailability (F20%):	0.002
30% Bioavailability (F30%):	0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.215	Plasma Protein Binding (PPB):	34.72%
Volume Distribution (VD):	0.273	Fu:	68.18%

ADMET: Metabolism

CYP1A2-inhibitor:	0.01	CYP1A2-substrate:	0.069
CYP2C19-inhibitor:	0.042	CYP2C19-substrate:	0.056
CYP2C9-inhibitor:	0.014	CYP2C9-substrate:	0.851
CYP2D6-inhibitor:	0.014	CYP2D6-substrate:	0.166
CYP3A4-inhibitor:	0.011	CYP3A4-substrate:	0.024

ADMET: Excretion

Clearance (CL):

6.987

Half-life (T1/2):

0.857

ADMET: Toxicity

hERG Blockers:	0.01	Human Hepatotoxicity (H-HT):	0.843
Drug-inuced Liver Injury (DILI):	0.072	AMES Toxicity:	0.801
Rat Oral Acute Toxicity:	0.227	Maximum Recommended Daily Dose:	0.149
Skin Sensitization:	0.526	Carcinogencity:	0.099
Eye Corrosion:	0.975	Eye Irritation:	0.983
Respiratory Toxicity:	0.083

*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
ENC000677		0.400			D06VNK		0.379
ENC000018		0.400			D0EP8X		0.357
ENC001187		0.394			D0Y7ZD		0.344
ENC000062		0.379			D0O4GY		0.333
ENC000639		0.357			D00ENY		0.324
ENC000735		0.344			D0R3QY		0.303
ENC000445		0.333			D0FD0H		0.294
ENC000315		0.323			D0M8AB		0.292
ENC000643		0.323			D0Z0MG		0.262
ENC000795		0.297			D02FLB		0.261

*Note: the compound similarity was calculated by RDKIT.