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	Diisooctyl phthalate
	Molecular Formula	C24H38O4
	IUPAC Name*	bis(6-methylheptyl) benzene-1,2-dicarboxylate
	SMILES	CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C
	InChI	InChI=1S/C24H38O4/c1-19(2)13-7-5-11-17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-12-6-8-14-20(3)4/h9-10,15-16,19-20H,5-8,11-14,17-18H2,1-4H3
	InChIKey	IJFPVINAQGWBRJ-UHFFFAOYSA-N
	Synonyms	Diisooctyl phthalate; Bis(6-methylheptyl) phthalate; 27554-26-3; Isooctyl phthalate; Di-iso-octyl phthalate; 131-20-4; Phthalic acid, diisooctyl ester; Corflex 880; Flexol Plasticizer DIOP; bis(6-methylheptyl) benzene-1,2-dicarboxylate; Diisooctyl 1,2-benzenedicarboxylate; 1,2-Benzenedicarboxylic acid, diisooctyl ester; Phthalic acid, bis(6-methylheptyl)ester; CHEBI:34710; 6A121LGB40; Hexaplas M/O; 1,2-Benzenedicarboxylic acid, 1,2-diisooctyl ester; HSDB 588; NSC 6381; EINECS 248-523-5; AI3-27697-X (USDA); UNII-6A121LGB40; HEXAPLAS DIOP; JAYFLEX DIOP; DSSTox_CID_7933; Hexaplas M/O (Salt/Mix); DSSTox_RID_78618; DSSTox_GSID_27933; DIISOOCTYL O-PHTHALATE; BIDD:ER0438; SCHEMBL109014; QSPL 045; QSPL 083; 1,2-Benzenedicarboxylic acid, bis(6-methylheptyl) ester; CHEMBL3186540; UNEM 5005; DTXSID50873226; Phthalic Acid Di-iso-Octyl Ester; Phthalic acid bis(6-methylheptyl); DIISOOCTYL PHTHALATE [HSDB]; CBA55426; NSC-6381; ZINC4655188; Tox21_200466; MFCD00036241; AKOS015916164; Phthalic acid, bis-6-methylheptyl ester; NCGC00248637-01; NCGC00258020-01; AS-17769; CAS-27554-26-3; CS-0154229; FT-0624988; 1,2-Benzenedicarboxylic acid,diisooctyl ester; 1,2Benzenedicarboxylic acid, diisooctyl ester; Phthalic acid, bis-isooctyl ester (technical); D70235; Q2532970; 1,2-Benzenedicarboxylic acid, 1,1'-(2,2-dimethyl-1,3-propanediyl) 2,2'-diisooctyl ester; 1,2-Benzenedicarboxylic Acid, 1,2-bis(6-Methylheptyl) Ester;1,2-Benzenedicarboxylic Acid bis(6-Methylheptyl) Ester
	CAS	27554-26-3
	PubChem CID	33934
	ChEMBL ID	CHEMBL3186540

*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:	390.6	ALogp:	8.5
HBD:	0	HBA:	4
Rotatable Bonds:	16	Lipinski's rule of five:	Rejected
Polar Surface Area:	52.6	Aromatic Rings:	1
Heavy Atoms:	28	QED Weighted:	0.272

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.655	MDCK Permeability:	0.00001830
Pgp-inhibitor:	0.968	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.001	20% Bioavailability (F20%):	0.988
30% Bioavailability (F30%):	0.956

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.013	Plasma Protein Binding (PPB):	97.63%
Volume Distribution (VD):	1.445	Fu:	1.57%

ADMET: Metabolism

CYP1A2-inhibitor:	0.134	CYP1A2-substrate:	0.178
CYP2C19-inhibitor:	0.699	CYP2C19-substrate:	0.06
CYP2C9-inhibitor:	0.36	CYP2C9-substrate:	0.878
CYP2D6-inhibitor:	0.116	CYP2D6-substrate:	0.022
CYP3A4-inhibitor:	0.254	CYP3A4-substrate:	0.088

ADMET: Excretion

Clearance (CL):

9.241

Half-life (T1/2):

0.044

ADMET: Toxicity

hERG Blockers:	0.18	Human Hepatotoxicity (H-HT):	0.003
Drug-inuced Liver Injury (DILI):	0.367	AMES Toxicity:	0.002
Rat Oral Acute Toxicity:	0.003	Maximum Recommended Daily Dose:	0.004
Skin Sensitization:	0.933	Carcinogencity:	0.334
Eye Corrosion:	0.02	Eye Irritation:	0.98
Respiratory Toxicity:	0.052

*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
ENC000669		0.678			D0K8CI		0.380
ENC001801		0.667			D0G2KD		0.346
ENC000164		0.634			D00FSV		0.320
ENC000291		0.612			D0D9NY		0.306
ENC000156		0.577			D0P1RL		0.296
ENC000090		0.558			D0OR6A		0.293
ENC000586		0.547			D06ORU		0.284
ENC000155		0.535			D0E7PQ		0.282
ENC005690		0.535			D0L5YV		0.279
ENC001800		0.527			D05LQX		0.277

*Note: the compound similarity was calculated by RDKIT.