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	Dipropyl phthalate
	Molecular Formula	C14H18O4
	IUPAC Name*	dipropyl benzene-1,2-dicarboxylate
	SMILES	CCCOC(=O)C1=CC=CC=C1C(=O)OCCC
	InChI	InChI=1S/C14H18O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h5-8H,3-4,9-10H2,1-2H3
	InChIKey	MQHNKCZKNAJROC-UHFFFAOYSA-N
	Synonyms	Dipropyl phthalate; 131-16-8; Di-n-propylphthalate; DI-N-PROPYL PHTHALATE; dipropyl benzene-1,2-dicarboxylate; Phthalic acid, dipropyl ester; 1,2-Benzenedicarboxylic acid, dipropyl ester; Phthalic Acid Dipropyl Ester; Phthalic acid di-n-propyl ester; CHEBI:60069; 1,2-benzenedicarboxylic acid dipropyl ester; 1,2-Benzenedicarboxylic acid, 1,2-dipropyl ester; 8USP5Y77SS; 4-09-00-03174 (Beilstein Handbook Reference); NSC 15314;Di-n-Propyl phthalate; NSC-15314; Dipropylphthalate; DSSTox_CID_11133; DSSTox_RID_78865; DSSTox_GSID_31133; N-Dipropyl phthalate; CAS-131-16-8; EINECS 205-015-8; NSC 15314; UNII-8USP5Y77SS; BRN 2332522; AI3-01767; Dipropyl phtalate; phthalic acid, bis-propyl ester; 1, dipropyl ester; Phthalic acid dipropyl; Dipropyl phthalate, 98%; Epitope ID:138713; MLS002222366; BIDD:ER0350; SCHEMBL112063; CHEMBL1483029; DTXSID5031133; Phthalic acid, di-n-propyl ester; HMS3039L17; NSC15314; ZINC1706878; Tox21_201662; Tox21_303379; MFCD00009371; AKOS015838979; NCGC00090783-01; NCGC00090783-02; NCGC00090783-03; NCGC00257273-01; NCGC00259211-01; BS-15188; SMR001307293; DB-042007; CS-0014049; FT-0625198; P0306; D94471; DIPROPYL ESTER1,2-BENZENEDICARBOXYLIC ACID; J-005947; Dipropyl phthalate, PESTANAL(R), analytical standard; Q27127053
	CAS	131-16-8
	PubChem CID	8559
	ChEMBL ID	CHEMBL1483029

*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:	250.29	ALogp:	4.0
HBD:	0	HBA:	4
Rotatable Bonds:	8	Lipinski's rule of five:	Accepted
Polar Surface Area:	52.6	Aromatic Rings:	1
Heavy Atoms:	18	QED Weighted:	0.724

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.356	MDCK Permeability:	0.00003180
Pgp-inhibitor:	0.139	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.002	20% Bioavailability (F20%):	0.993
30% Bioavailability (F30%):	0.995

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.061	Plasma Protein Binding (PPB):	85.64%
Volume Distribution (VD):	0.982	Fu:	6.26%

ADMET: Metabolism

CYP1A2-inhibitor:	0.969	CYP1A2-substrate:	0.555
CYP2C19-inhibitor:	0.935	CYP2C19-substrate:	0.07
CYP2C9-inhibitor:	0.792	CYP2C9-substrate:	0.335
CYP2D6-inhibitor:	0.291	CYP2D6-substrate:	0.177
CYP3A4-inhibitor:	0.188	CYP3A4-substrate:	0.13

ADMET: Excretion

Clearance (CL):

13.074

Half-life (T1/2):

0.337

ADMET: Toxicity

hERG Blockers:	0.228	Human Hepatotoxicity (H-HT):	0.005
Drug-inuced Liver Injury (DILI):	0.317	AMES Toxicity:	0.011
Rat Oral Acute Toxicity:	0.002	Maximum Recommended Daily Dose:	0.003
Skin Sensitization:	0.393	Carcinogencity:	0.036
Eye Corrosion:	0.024	Eye Irritation:	0.987
Respiratory Toxicity:	0.024

*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		0.767			D0N6CR		0.367
ENC000154		0.679			D0GY5Z		0.349
ENC001800		0.676			D07NAJ		0.338
ENC000586		0.667			D0Q7ZG		0.333
ENC000669		0.639			D0TZ1G		0.329
ENC000158		0.625			D0I2WV		0.323
ENC000157		0.603			D08JIV		0.323
ENC000301		0.593			D0K8CI		0.316
ENC000164		0.590			D05KON		0.311
ENC001801		0.560			D0G2MH		0.309

*Note: the compound similarity was calculated by RDKIT.