N,N-DIMETHYLFORMAMIDE
General Information
| Mainterm | N,N-DIMETHYLFORMAMIDE |
| CAS Reg.No.(or other ID) | 68-12-2 |
| Regnum |
175.105 176.180 176.300 177.1850 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6228 |
| IUPAC Name | N,N-dimethylformamide |
| InChI | InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3 |
| InChI Key | ZMXDDKWLCZADIW-UHFFFAOYSA-N |
| Canonical SMILES | CN(C)C=O |
| Molecular Formula | C3H7NO |
| Wikipedia | N,N-dimethylformamide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 73.095 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 33.9 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B C I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A F g A A A A A A A A A A A A Y C A A M A A A A I A A A A k A A A A A A A A A A A A A A I A A A A A A A A A A A A A A A A A g A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 20.3 |
| Monoisotopic Mass | 73.053 |
| Exact Mass | 73.053 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9899 |
| Human Intestinal Absorption | HIA+ | 0.9673 |
| Caco-2 Permeability | Caco2+ | 0.6997 |
| P-glycoprotein Substrate | Non-substrate | 0.8365 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9740 |
| Non-inhibitor | 0.9886 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8896 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5690 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8113 |
| CYP450 2D6 Substrate | Non-substrate | 0.8469 |
| CYP450 3A4 Substrate | Non-substrate | 0.5749 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8893 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9489 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9749 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9693 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9814 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9399 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9716 |
| Non-inhibitor | 0.9463 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Carcinogens | 0.6893 |
| Fish Toxicity | Low FHMT | 0.9031 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9819 |
| Honey Bee Toxicity | High HBT | 0.5390 |
| Biodegradation | Not ready biodegradable | 0.6188 |
| Acute Oral Toxicity | III | 0.7816 |
| Carcinogenicity (Three-class) | Non-required | 0.7336 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 1.8319 | LogS |
| Caco-2 Permeability | 1.5242 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4483 | LD50, mol/kg |
| Fish Toxicity | 2.5789 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.3855 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Intermediate Tree Nodes | Carboxylic acid amides |
| Direct Parent | Tertiary carboxylic acid amides |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Tertiary carboxylic acid amide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as tertiary carboxylic acid amides. These are compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H). |
From ClassyFire
Targets
- General Function:
- Serine-type endopeptidase activity
- Specific Function:
- Acts upon elastin.
- Gene Name:
- CELA1
- Uniprot ID:
- Q9UNI1
- Molecular Weight:
- 27797.995 Da
- General Function:
- Receptor binding
- Specific Function:
- Renin is a highly specific endopeptidase, whose only known function is to generate angiotensin I from angiotensinogen in the plasma, initiating a cascade of reactions that produce an elevation of blood pressure and increased sodium retention by the kidney.
- Gene Name:
- REN
- Uniprot ID:
- P00797
- Molecular Weight:
- 45057.125 Da
From T3DB