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	Methyl dichloroasterrate
	Molecular Formula	C18H16Cl2O8
	IUPAC Name*	methyl 3,5-dichloro-2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoate
	SMILES	CC1=C(C(=C(C(=C1Cl)OC2=C(C=C(C=C2OC)O)C(=O)OC)C(=O)OC)O)Cl
	InChI	InChI=1S/C18H16Cl2O8/c1-7-12(19)14(22)11(18(24)27-4)16(13(7)20)28-15-9(17(23)26-3)5-8(21)6-10(15)25-2/h5-6,21-22H,1-4H3
	InChIKey	UWTOESDPWKUNBD-UHFFFAOYSA-N
	Synonyms	Methyl dichloroasterrate; methyl 3,5-dichloro-2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoate; 398118-62-2; metyl dichloroasterrate; Geodinhydrat-methylester; CHEMBL511994; Methyl 3,5-Dichloroasterric Acid; DTXSID601346316; ZINC14618675; AKOS030213163; 3,5-Dichloroasterric acid methyl ester; Methyl 2,4-dichloroasterrate, >=95% (LC/MS-UV); benzoic acid, 3,5-dichloro-2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methyl-, methyl ester; methyl 3,5-dichloro-2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate; NCGC00347615-02!methyl 3,5-dichloro-2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoate
	CAS	398118-62-2
	PubChem CID	637419
	ChEMBL ID	CHEMBL511994

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Diphenylethers Direct Parent: Diphenylethers	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:	431.2	ALogp:	4.6
HBD:	2	HBA:	8
Rotatable Bonds:	7	Lipinski's rule of five:	Accepted
Polar Surface Area:	112.0	Aromatic Rings:	2
Heavy Atoms:	28	QED Weighted:	0.656

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.858	MDCK Permeability:	0.00002090
Pgp-inhibitor:	0.012	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.064	20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.009	Plasma Protein Binding (PPB):	100.26%
Volume Distribution (VD):	0.465	Fu:	3.09%

ADMET: Metabolism

CYP1A2-inhibitor:	0.685	CYP1A2-substrate:	0.954
CYP2C19-inhibitor:	0.908	CYP2C19-substrate:	0.27
CYP2C9-inhibitor:	0.908	CYP2C9-substrate:	0.925
CYP2D6-inhibitor:	0.237	CYP2D6-substrate:	0.385
CYP3A4-inhibitor:	0.405	CYP3A4-substrate:	0.214

ADMET: Excretion

Clearance (CL):

10.424

Half-life (T1/2):

0.569

ADMET: Toxicity

hERG Blockers:	0.006	Human Hepatotoxicity (H-HT):	0.151
Drug-inuced Liver Injury (DILI):	0.612	AMES Toxicity:	0.018
Rat Oral Acute Toxicity:	0.796	Maximum Recommended Daily Dose:	0.932
Skin Sensitization:	0.495	Carcinogencity:	0.019
Eye Corrosion:	0.003	Eye Irritation:	0.765
Respiratory Toxicity:	0.378

*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
ENC001395		0.651			D06GCK		0.300
ENC001522		0.636			D0WN0U		0.294
ENC006015		0.548			D09DHY		0.283
ENC004226		0.538			D09ELP		0.270
ENC001490		0.533			D0C1SF		0.264
ENC002381		0.532			D0Y7TS		0.263
ENC005937		0.532			D02LZB		0.263
ENC002663		0.516			D04OSE		0.259
ENC002526		0.515			D0WY9N		0.246
ENC002468		0.484			D0W7JZ		0.241

*Note: the compound similarity was calculated by RDKIT.