NPs Basic Information
|
Name |
Ditridecyl phthalate
|
| Molecular Formula | C34H58O4 | |
| IUPAC Name* |
ditridecyl benzene-1,2-dicarboxylate
|
|
| SMILES |
CCCCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCCCCC
|
|
| InChI |
InChI=1S/C34H58O4/c1-3-5-7-9-11-13-15-17-19-21-25-29-37-33(35)31-27-23-24-28-32(31)34(36)38-30-26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-28H,3-22,25-26,29-30H2,1-2H3
|
|
| InChIKey |
YCZJVRCZIPDYHH-UHFFFAOYSA-N
|
|
| Synonyms |
DITRIDECYL PHTHALATE; 119-06-2; Nuoplaz; Di(tridecyl) phthalate; Phthalic acid, ditridecyl ester; Jayflex DTDP; Staflex DTDP; Truflex DTDP; Bis(tridecyl) phthalate; 75359-31-8; 1-Tridecanol, phthalate; ditridecyl benzene-1,2-dicarboxylate; ditridecylphthalate; 1,2-Benzenedicarboxylic acid, ditridecyl ester; Ditridecyl 1,2-benzenedicarboxylate; BRN 2023076; Phthalic Acid Ditridecyl Ester; 1,2-Benzenedicarboxylic acid, 1,2-ditridecyl ester; I7417R3544; CCRIS 6197; HSDB 381; EINECS 204-294-3; jayflex; UNII-I7417R3544; SCHEMBL81945; DTXSID2025214; Ditridecyl phthalate, AldrichCPR; Phthalic acid, bis-tridecyl ester; DITRIDECYL PHTHALATE [HSDB]; MFCD00048451; ZINC85848525; AKOS015913885; Ditridecyl phthalate, analytical standard; P0307; W-109434; Q26841333
|
|
| CAS | 119-06-2 | |
| PubChem CID | 8379 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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 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: | 530.8 | ALogp: | 14.5 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 28 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 52.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 38 | QED Weighted: | 0.072 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.213 | MDCK Permeability: | 0.00000505 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.001 | 20% Bioavailability (F20%): | 0.999 |
| 30% Bioavailability (F30%): | 1 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.006 | Plasma Protein Binding (PPB): | 100.97% |
| Volume Distribution (VD): | 3.592 | Fu: | 0.72% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.04 | CYP1A2-substrate: | 0.132 |
| CYP2C19-inhibitor: | 0.169 | CYP2C19-substrate: | 0.04 |
| CYP2C9-inhibitor: | 0.035 | CYP2C9-substrate: | 0.934 |
| CYP2D6-inhibitor: | 0.077 | CYP2D6-substrate: | 0.016 |
| CYP3A4-inhibitor: | 0.197 | CYP3A4-substrate: | 0.019 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 5.724 | Half-life (T1/2): | 0.011 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.282 | Human Hepatotoxicity (H-HT): | 0.001 |
| Drug-inuced Liver Injury (DILI): | 0.442 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.001 | Maximum Recommended Daily Dose: | 0.004 |
| Skin Sensitization: | 0.974 | Carcinogencity: | 0.066 |
| Eye Corrosion: | 0.035 | Eye Irritation: | 0.986 |
| Respiratory Toxicity: | 0.082 |
——————————————————————————————————————————
*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 | ||
| ENC000156 |  |
0.782 | D00AOJ |  |
0.526 | ||
| ENC000291 |  |
0.727 | D00STJ |  |
0.445 | ||
| ENC000164 |  |
0.658 | D00FGR |  |
0.402 | ||
| ENC000741 |  |
0.625 | D07ILQ |  |
0.371 | ||
| ENC000446 |  |
0.607 | D0Z5SM |  |
0.355 | ||
| ENC000433 |  |
0.605 | D0K8CI |  |
0.346 | ||
| ENC000669 |  |
0.604 | D0Z1QC |  |
0.346 | ||
| ENC000434 |  |
0.603 | D00MLW |  |
0.338 | ||
| ENC000765 |  |
0.595 | D0T9TJ |  |
0.325 | ||
| ENC000442 |  |
0.595 | D0P1RL |  |
0.312 | ||