NPs Basic Information
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Name |
Diisobutyl phthalate
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| Molecular Formula | C16H22O4 | |
| IUPAC Name* |
bis(2-methylpropyl) benzene-1,2-dicarboxylate
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| SMILES |
CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)C
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| 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
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| InChIKey |
MGWAVDBGNNKXQV-UHFFFAOYSA-N
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| 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)
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| CAS | 84-69-5 | |
| PubChem CID | 6782 | |
| ChEMBL ID | CHEMBL1370662 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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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 |
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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 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.039 | Plasma Protein Binding (PPB): | 91.90% |
| Volume Distribution (VD): | 1.326 | Fu: | 3.35% |
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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 |
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ADMET: Excretion
| Clearance (CL): | 11.028 | Half-life (T1/2): | 0.583 |
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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 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
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