NPs Basic Information
|
Name |
Dimethyl succinate
|
| Molecular Formula | C6H10O4 | |
| IUPAC Name* |
dimethyl butanedioate
|
|
| SMILES |
COC(=O)CCC(=O)OC
|
|
| InChI |
InChI=1S/C6H10O4/c1-9-5(7)3-4-6(8)10-2/h3-4H2,1-2H3
|
|
| InChIKey |
MUXOBHXGJLMRAB-UHFFFAOYSA-N
|
|
| Synonyms |
DIMETHYL SUCCINATE; 106-65-0; Dimethyl butanedioate; Dimethylsuccinate; Methyl succinate; Butanedioic acid, dimethyl ester; Succinic acid dimethyl ester; DBE-4 dibasic ester; Succinic acid, dimethyl ester; Methyl butanedioate; FEMA No. 2396; 1,4-dimethyl butanedioate; Butanedioic acid, 1,4-dimethyl ester; DBE-4; butanedioic acid dimethyl ester; Dimethyl ester of succinic acid; CH3OC(O)CH2CH2C(O)OCH3; NSC-52209; 914I2127JR; DSSTox_CID_5152; DSSTox_RID_77690; DSSTox_GSID_25152; CAS-106-65-0; CCRIS 4803; HSDB 5370; EINECS 203-419-9; NSC 52209; AI3-02480; UNII-914I2127JR; Succinic acid dimethyl; Dimethylsuccinate (DMS); dimethyl 1,4-butanedioate; EC 203-419-9; Succinic acid-dimethyl ester; SCHEMBL10213; MLS002454400; DBE-4 dibasic ester, 98%; Dimethyl Succinate (Fragrance); CHEMBL556489; Dimethyl succinate, 98%, FG; DIMETHYL SUCCINATE [FCC]; DTXSID5025152; FEMA 2396; DIMETHYL SUCCINATE [FHFI]; DIMETHYL SUCCINATE [HSDB]; DIMETHYL SUCCINATE [INCI]; CHEBI:165393; HMS2270G19; NSC52209; ZINC1683870; Tox21_202189; Tox21_300350; MFCD00008466; STL481902; AKOS000269071; Dimethyl succinate, analytical standard; NCGC00091530-01; NCGC00091530-02; NCGC00091530-03; NCGC00254517-01; NCGC00259738-01; LS-13155; SMR001253742; SUCCINIC ACID DIMETHYL ESTER [MI]; DB-059497; CS-0015787; Dimethyl succinate, purum, >=98.0% (GC); FT-0621972; EN300-113007; A904500; Dimethyl succinate, Vetec(TM) reagent grade, 98%; J-001620; Q27271375; F1905-7126
|
|
| CAS | 106-65-0 | |
| PubChem CID | 7820 | |
| ChEMBL ID | CHEMBL556489 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
NPs Physi-Chem Properties
| Molecular Weight: | 146.14 | ALogp: | 0.4 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 52.6 | Aromatic Rings: | 0 |
| Heavy Atoms: | 10 | QED Weighted: | 0.544 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.47 | MDCK Permeability: | 0.00024716 |
| Pgp-inhibitor: | 0.076 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.982 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.985 | Plasma Protein Binding (PPB): | 15.57% |
| Volume Distribution (VD): | 0.51 | Fu: | 78.37% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.18 | CYP1A2-substrate: | 0.421 |
| CYP2C19-inhibitor: | 0.132 | CYP2C19-substrate: | 0.607 |
| CYP2C9-inhibitor: | 0.009 | CYP2C9-substrate: | 0.224 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.218 |
| CYP3A4-inhibitor: | 0.014 | CYP3A4-substrate: | 0.267 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 8.166 | Half-life (T1/2): | 0.917 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.291 |
| Drug-inuced Liver Injury (DILI): | 0.356 | AMES Toxicity: | 0.016 |
| Rat Oral Acute Toxicity: | 0.008 | Maximum Recommended Daily Dose: | 0.085 |
| Skin Sensitization: | 0.409 | Carcinogencity: | 0.052 |
| Eye Corrosion: | 0.967 | Eye Irritation: | 0.865 |
| Respiratory Toxicity: | 0.034 |
——————————————————————————————————————————
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
Showing 1 to 10 of 10 entries