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	Diisobutyl phthalate
	Molecular Formula	C16H22O4
	IUPAC Name*	bis(2-methylpropyl) benzene-1,2-dicarboxylate
	SMILES	CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)C
	InChI	InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3
	InChIKey	MGWAVDBGNNKXQV-UHFFFAOYSA-N
	Synonyms	DIISOBUTYL PHTHALATE; 84-69-5; DIBP; Palatinol IC; Isobutyl phthalate; Phthalic Acid Diisobutyl Ester; Hexaplas M/1B; Kodaflex DIBP; Di-iso-butyl phthalate; Phthalic acid, diisobutyl ester; Di(i-butyl)phthalate; 1,2-Benzenedicarboxylic acid, bis(2-methylpropyl) ester; Diisobutylester kyseliny ftalove; NSC 15316; bis(2-methylpropyl) phthalate; isobutyl-o-phthalate; 1,2-Benzenedicarboxylic acid, 1,2-bis(2-methylpropyl) ester; bis(2-methylpropyl) benzene-1,2-dicarboxylate; di-2-methylpropyl phthalate; di-l-butyl phthalate (DIBP); IZ67FTN290; DTXSID9022522; CHEBI:79053; NSC-15316; DSSTox_CID_2522; Hatcol DIBP; DSSTox_RID_76609; DSSTox_GSID_22522; 1,2-benzenedicarboxylic acid bis(2-methylpropyl) ester; 1,2-Benzenedicarboxylic acid, di(2-methylpropyl) ester; CAS-84-69-5; SMR000112470; di-isobutyl phthalate; CCRIS 6193; HSDB 5247; AI3-04278 (USDA); EINECS 201-553-2; BRN 2054802; UNII-IZ67FTN290; Diisobutylester kyseliny ftalove [Czech]; AI3-04278; Phthalic acid diisobutyl; Isobutyl phthalate (VAN); EC 201-553-2; Diisobutyl phthalate, 99%; SCHEMBL42787; 4-09-00-03177 (Beilstein Handbook Reference); MLS000516002; MLS002152902; BIDD:ER0640; 1, bis(2-methylpropyl) ester; CHEMBL1370662; Phthalic acid, bis-isobutyl ester; HMS2269D07; ZINC388318; NSC15316; Tox21_202429; Tox21_300612; MFCD00026480; AKOS015837516; Diisobutyl phthalate (ACD/Name 4.0); WLN: 1Y1&1OVR BVO1Y1&1; NCGC00091360-01; NCGC00091360-02; NCGC00091360-03; NCGC00091360-04; NCGC00254487-01; NCGC00259978-01; FT-0689059; P0298; Q162259; 1,2-bis(2-methylpropyl) benzene-1,2-dicarboxylate; J-503794; 1,2-benzenedicarboxylic acid di(2-methylpropyl) ester; Phthalic acid, bis-isobutyl ester 10 microg/mL in Cyclohexane; Diisobutyl phthalate, certified reference material, TraceCERT(R)
	CAS	84-69-5
	PubChem CID	6782
	ChEMBL ID	CHEMBL1370662

*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:	278.34	ALogp:	4.1
HBD:	0	HBA:	4
Rotatable Bonds:	8	Lipinski's rule of five:	Accepted
Polar Surface Area:	52.6	Aromatic Rings:	1
Heavy Atoms:	20	QED Weighted:	0.736

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.425	MDCK Permeability:	0.00003400
Pgp-inhibitor:	0.579	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.799
30% Bioavailability (F30%):	0.951

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.039	Plasma Protein Binding (PPB):	91.90%
Volume Distribution (VD):	1.326	Fu:	3.35%

ADMET: Metabolism

CYP1A2-inhibitor:	0.306	CYP1A2-substrate:	0.196
CYP2C19-inhibitor:	0.861	CYP2C19-substrate:	0.123
CYP2C9-inhibitor:	0.86	CYP2C9-substrate:	0.677
CYP2D6-inhibitor:	0.019	CYP2D6-substrate:	0.043
CYP3A4-inhibitor:	0.064	CYP3A4-substrate:	0.16

ADMET: Excretion

Clearance (CL):

11.028

Half-life (T1/2):

0.583

ADMET: Toxicity

hERG Blockers:	0.03	Human Hepatotoxicity (H-HT):	0.008
Drug-inuced Liver Injury (DILI):	0.421	AMES Toxicity:	0.009
Rat Oral Acute Toxicity:	0.007	Maximum Recommended Daily Dose:	0.005
Skin Sensitization:	0.635	Carcinogencity:	0.096
Eye Corrosion:	0.037	Eye Irritation:	0.982
Respiratory Toxicity:	0.038

*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
ENC005690		1.000			D0S5CU		0.387
ENC004744		0.714			D05KON		0.347
ENC003076		0.706			D0GY5Z		0.328
ENC000586		0.703			D0FN7J		0.312
ENC001802		0.600			D0U9QU		0.310
ENC001801		0.592			D05OFX		0.300
ENC000154		0.581			D0RA5Q		0.299
ENC001027		0.543			D03QJL		0.299
ENC000616		0.535			D0G2MH		0.292
ENC000300		0.529			D0V5ZZ		0.290

*Note: the compound similarity was calculated by RDKIT.