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2-cyanoacetamide
- Family: Animalia - Apidae
- Kingdom: Animalia
- Class: Amide
| Canonical Smiles | NC(=O)CC#N |
|---|---|
| InChI | InChI=1S/C3H4N2O/c4-2-1-3(5)6/h1H2,(H2,5,6) |
| InChIKey | DGJMPUGMZIKDRO-UHFFFAOYSA-N |
| Formula | C3H4N2O |
| HBA | 2 |
| HBD | 1 |
| MW | 84.08 |
| Rotatable Bonds | 1 |
| TPSA | 66.88 |
| LogP | -0.61 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 6 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.33 |
| Exact Mass | 84.03 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Apis species | Apidae | Animalia | 7459 |
Showing of synonyms
2-cyanoacetamide
CYANOACETAMIDE
Acetamide, 2-cyano-
Propionamide nitrile
HSDB 2817
UNII-YBK38G2YXH
Malonic acid, monoamide mononitrile
EINECS 203-531-8
BRN 0878221
AI3-20147
NSC-6285
CYANOACETAMIDE [MI]
CYANOACETAMIDE [HSDB]
DTXSID2051552
EC 203-531-8
2cyanoacetamide
A-cyanoacetamide
3Nitrilopropionamide
Propionamide, 3nitrilo
DTXCID6030104
MALONIC ACID, MONOAMIDE MONONITRILE-
PROPANEDIOIC ACID,MONOAMIDE,MONONITRILE MALONIC ACID,MONOAMIDE,MONONITRILE
4-02-00-01891 (beilstein handbook reference)
Dgjmpugmzikdro-uhfffaoysa-n
Inchi=1/c3h4n2o/c4-2-1-3(5)6/h1h2,(h2,5,6
Un3439
107-91-5
Cyanacetamide
Malonamide nitrile
Malonamonitrile
Nitrilomalonamide
Cyanoiminoacetic acid
3-Nitrilo-propionamide
Propionamide, 3-nitrilo-
USAF KF-14
Kyanacetamid
Cyano acetamide
NSC 6285
2-cyano-acetamide
MFCD00008024
Alpha-Cyanoacetamide
.alpha.-Cyanoacetamide
Amid kyseliny kyanoctove
YBK38G2YXH
CHEMBL2333142
WLN: ZV1CN
Kyanacetamid (czech)
Amid kyseliny kyanoctove (czech)
2-cyanoacetamid
Cyanoacetic amide
2-cyanoethanamide
2-cyano acetamide
XHD
Alpha-cyano-acetamide
Cyanoacetamide, 99%
NSC6285
NSC8948
NSC-8948
BDBM50428735
STK398335
AKOS000118770
FC54903
BP-21030
CS-0006665
NS00006407
EN300-17156
W18657
2-cyanoacetamide (en)acetamide, 2-cyano- (en)
Q1146906
Z56896153
F0001-0146
PROPANEDIOIC ACID,MONOAMIDE,MONONITRILE MALONIC ACID,MONOAMIDE,MONONITRILE
Pubchem:
7898
Cas:
107-91-5
Zinc:
ZINC000001504306
Nmrshiftdb2:
10008863
Chembl:
CHEMBL2333142
Comptox:
DTXSID2051552
Pdb Ligand:
XHD
Bindingdb:
50428735
CPRiL:
138001
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.79
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.730
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.26
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- -0.160
- Plasma Protein Binding
- -10.62
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 3.950
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -0.420
- Biodegradation
- Toxic
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.070
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.880
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- 0.990
- Rat (Acute)
- 1.230
- Rat (Chronic Oral)
- 1.500
- Fathead Minnow
- 3.380
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 274.230
- Hydration Free Energy
- -12.670
- Log(D) at pH=7.4
- -0.900
- Log(P)
- -0.64
- Log S
- 0.08
- Log(Vapor Pressure)
- -4.42
- Melting Point
- 132.12
- pKa Acid
- 9.15
- pKa Basic
- 3.21
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Macrophage metalloelastase | P39900 | MMP12_HUMAN | Homo sapiens | 3 | 0.9698 |
| Macrophage metalloelastase | P39900 | MMP12_HUMAN | Homo sapiens | 3 | 0.9698 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 2 | 0.7196 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 2 | 0.7196 |
| Carbonic anhydrase 1 | P00915 | CAH1_HUMAN | Homo sapiens | 2 | 0.7042 |
| Carbonic anhydrase 1 | P00915 | CAH1_HUMAN | Homo sapiens | 2 | 0.7042 |