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	Butoxycarbonylmethyl butyl phthalate
	Molecular Formula	C18H24O6
	IUPAC Name*	2-O-(2-butoxy-2-oxoethyl) 1-O-butyl benzene-1,2-dicarboxylate
	SMILES	CCCCOC(=O)COC(=O)C1=CC=CC=C1C(=O)OCCCC
	InChI	InChI=1S/C18H24O6/c1-3-5-11-22-16(19)13-24-18(21)15-10-8-7-9-14(15)17(20)23-12-6-4-2/h7-10H,3-6,11-13H2,1-2H3
	InChIKey	GOJCZVPJCKEBQV-UHFFFAOYSA-N
	Synonyms	85-70-1; Butyl phthalyl butyl glycolate; Butoxycarbonylmethyl butyl phthalate; Reomol 4pg; Butyl carbobutoxymethyl phthalate; Butyl glycolyl butyl phthalate; 2-butoxy-2-oxoethyl butyl phthalate; Butyl phthalate butyl glycolate; Butylphthalyl butylglycolate; Dibutyl o-carboxybenzoyloxyacetate; 2-O-(2-butoxy-2-oxoethyl) 1-O-butyl benzene-1,2-dicarboxylate; Glycolic acid, butyl ester, butyl phthalate; Phthalic acid, butyl ester, ester with butyl glycolate; Santicizer B 16; Dibutyl O-(o-carboxybenzoyl) glycolate; Glycolic acid, phthalate, dibutyl ester; Morflex 190; 1,2-Benzenedicarboxylic acid, 2-butoxy-2-oxoethyl butyl ester; BUTYLPHTHALYLBUTYLGLYCOLATE; Phthalic acid, butyl ester, butyl glycolate; Phthalic acid, butoxycarbonylmethyl butyl ester; I5LOD5H050; 1,2-Benzenedicarboxylic acid, 2-butoxy-2-oxoethyl, butyl ester; 1,2-Benzenedicarboxylic acid, 1-(2-butoxy-2-oxoethyl) 2-butyl ester; DSSTox_CID_3938; Phthalic acid, 2-butoxy-2-oxoethyl butyl ester; DSSTox_RID_77237; DSSTox_GSID_23938; Santicizer B-16; phthalic acid butoxycarbonylmethyl ester butyl ester; Caswell No. 131B; CAS-85-70-1; Butylcarbobutoxymethyl phthalate; HSDB 284; AI3-01793 (USDA); EINECS 201-624-8; Dibutyl O-(o-carboxybenzoyl)glycolate; BRN 2007363; UNII-I5LOD5H050; AI3-01793; BUTYLPHTHALYL BUTYL GLYCOLATE; Butylphthalyl butylglycolate (BPBG); MORFLEX-190; butyl phthalyl butylglycolate; SCHEMBL3500556; CHEMBL3182027; DTXSID7023938; CHEBI:191079; n-Butyl phthalyl n-butyl glycoate; n-Butyl phthalyl-n-butyl glycolate; ZINC3875591; Tox21_202314; Tox21_303276; MFCD00053793; AKOS015838980; NCGC00249208-01; NCGC00257134-01; NCGC00259863-01; BUTYL 2-BUTOXY-2-EXOETHYL PHTHALATE; B0737; BUTYL GLYCOLYL BUTYL PHTHALATE [HSDB]; BUTYL PHTHALYL BUTYL GLYCOLATE [INCI]; CS-0206549; Phthalic Acid Butoxycarbonylmethyl Butyl Ester; 1-(2-Butoxy-2-oxoethyl) 2-butyl phthalate #; E78985; Q27280474; 1,2-BENZENEDICARBOXYLIC ACID (BUTOXYCARBONYLMETHYL) BUTYL ESTER
	CAS	85-70-1
	PubChem CID	6819
	ChEMBL ID	CHEMBL3182027

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Benzoic acids and derivat Direct Parent: Benzoic acid esters	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:	336.4	ALogp:	4.6
HBD:	0	HBA:	6
Rotatable Bonds:	13	Lipinski's rule of five:	Accepted
Polar Surface Area:	78.9	Aromatic Rings:	1
Heavy Atoms:	24	QED Weighted:	0.366

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.563	MDCK Permeability:	0.00003340
Pgp-inhibitor:	0.914	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.002	20% Bioavailability (F20%):	0.995
30% Bioavailability (F30%):	0.995

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.065	Plasma Protein Binding (PPB):	91.13%
Volume Distribution (VD):	0.497	Fu:	4.10%

ADMET: Metabolism

CYP1A2-inhibitor:	0.979	CYP1A2-substrate:	0.184
CYP2C19-inhibitor:	0.945	CYP2C19-substrate:	0.064
CYP2C9-inhibitor:	0.897	CYP2C9-substrate:	0.143
CYP2D6-inhibitor:	0.497	CYP2D6-substrate:	0.079
CYP3A4-inhibitor:	0.55	CYP3A4-substrate:	0.128

ADMET: Excretion

Clearance (CL):

13.57

Half-life (T1/2):

0.688

ADMET: Toxicity

hERG Blockers:	0.146	Human Hepatotoxicity (H-HT):	0.008
Drug-inuced Liver Injury (DILI):	0.728	AMES Toxicity:	0.008
Rat Oral Acute Toxicity:	0.002	Maximum Recommended Daily Dose:	0.004
Skin Sensitization:	0.844	Carcinogencity:	0.128
Eye Corrosion:	0.615	Eye Irritation:	0.979
Respiratory Toxicity:	0.016

*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
ENC000090		0.809			D06ORU		0.358
ENC000669		0.688			D0K8CI		0.336
ENC000157		0.654			D0H2SY		0.333
ENC000164		0.640			D0N6CR		0.316
ENC000300		0.625			D0P5GE		0.314
ENC000586		0.605			D0E9WO		0.301
ENC000291		0.581			D0AY9Q		0.298
ENC001801		0.576			D05PHH		0.297
ENC000156		0.545			D08HQK		0.290
ENC000301		0.542			D0Q7ZG		0.289

*Note: the compound similarity was calculated by RDKIT.