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	Dextramycin
	Molecular Formula	C11H12Cl2N2O5
	IUPAC Name*	2,2-dichloro-N-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
	SMILES	C1=CC(=CC=C1[C@@H]([C@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]
	InChI	InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m0/s1
	InChIKey	WIIZWVCIJKGZOK-IUCAKERBSA-N
	Synonyms	Dextramycine; Dextramycin; L-(+)-Threo-chloramphenicol; 134-90-7; L-threo-Chloramphenicol; (+)-Chloramphenicol; L-Chloramphenicol; Dextromycetin; L-threo-Chloroamphenicol; 2,2-dichloro-N-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide; U0PWV2Z3IW; 137731-89-6; L-threo-(1S,2S)-1-p-Nitrophenyl-2-dichloroacetamido-1,3-propanediol; CHLORAMPHENICOL LEVO; Acetamide, 2,2-dichloro-N-((1S,2S)-2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl)-; threo-Chloramphenicol, l-; 2787-09-9; 2,2-dichloro-N-((1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl)acetamide; Acetamide, 2,2-dichloro-N-((1S,2S)-2-hydroxy-1-(hydroxymethyl)-2-(4-ni trophenyl)ethyl)-; rel-2,2-Dichloro-N-((1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl)acetamide; EINECS 205-161-2; UNII-U0PWV2Z3IW; CAS-56-75-7; starbld0016561; L-CHLOROAMPHENICOL; L-threo-N-Dichloracetyl-1-p-nitrophenyl-2-amino-1,3-propanediol; SCHEMBL49057; Acetamide, 2,2-dichloro-N-(2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl)-, (S-(R,R))-; CHEMBL1437336; CHLORAMPHENICOL, L-THREO-; DTXSID40158453; HMS3867F03; ZINC113386; MFCD01733852; (1S,2S)-2-(2,2-Dichloroacetamido)-1-(4-nitrophenyl)-1,3-propanediol; (S-(R,R))-2,2-Dichloro-N-(2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl)acetamide; NCGC00016249-01; Acetamide, 2,2-dichloro-N-(beta-hydroxy-alpha-(hydroxymethyl)-p-nitrophenethyl)-, L-threo-(+)-; AS-13302; EN300-7411953; J-006623; Q27290527; N-[(alphaS,betaS)-alpha-(Hydroxymethyl)-beta-hydroxy-4-nitrophenethyl]dichloroacetamide; [R-(R,R)]-2,2-dichloro-N-[2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]ethanamide; ACETAMIDE,2,2-DICHLORO-N-((1S,2S)-2-HYDROXY-1-(HYDROXYMETHYL)-2-(4-NI TROPHENYL)ETHYL)-; LCL
	CAS	134-90-7
	PubChem CID	92099
	ChEMBL ID	CHEMBL1437336

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Nitrobenzenes Direct Parent: Nitrobenzenes	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:	323.13	ALogp:	1.1
HBD:	3	HBA:	5
Rotatable Bonds:	5	Lipinski's rule of five:	Accepted
Polar Surface Area:	115.0	Aromatic Rings:	1
Heavy Atoms:	20	QED Weighted:	0.415

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.616	MDCK Permeability:	0.00231626
Pgp-inhibitor:	0.001	Pgp-substrate:	0.172
Human Intestinal Absorption (HIA):	0.011	20% Bioavailability (F20%):	0.001
30% Bioavailability (F30%):	0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.27	Plasma Protein Binding (PPB):	59.20%
Volume Distribution (VD):	0.718	Fu:	40.90%

ADMET: Metabolism

CYP1A2-inhibitor:	0.028	CYP1A2-substrate:	0.134
CYP2C19-inhibitor:	0.035	CYP2C19-substrate:	0.844
CYP2C9-inhibitor:	0.005	CYP2C9-substrate:	0.435
CYP2D6-inhibitor:	0.003	CYP2D6-substrate:	0.221
CYP3A4-inhibitor:	0.015	CYP3A4-substrate:	0.208

ADMET: Excretion

Clearance (CL):

6.684

Half-life (T1/2):

0.526

ADMET: Toxicity

hERG Blockers:	0.103	Human Hepatotoxicity (H-HT):	0.042
Drug-inuced Liver Injury (DILI):	0.054	AMES Toxicity:	0.355
Rat Oral Acute Toxicity:	0.04	Maximum Recommended Daily Dose:	0.011
Skin Sensitization:	0.48	Carcinogencity:	0.084
Eye Corrosion:	0.007	Eye Irritation:	0.304
Respiratory Toxicity:	0.907

*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
ENC000122		1.000			D0X6IU		1.000
ENC000034		0.361			D03YLZ		0.662
ENC002666		0.317			D05HFY		0.316
ENC001493		0.317			D0J9ZR		0.310
ENC006123		0.304			D02WAB		0.286
ENC001364		0.286			D01AJY		0.282
ENC005262		0.269			D0R1QE		0.274
ENC005325		0.253			D04VMT		0.263
ENC003949		0.244			D08HUC		0.256
ENC000129		0.239			D00LFB		0.244

*Note: the compound similarity was calculated by RDKIT.