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Cyanoacetyl urea
- Family: Plantae - Myrtaceae
- Kingdom: Plantae
- Class: Acetamide
| Canonical Smiles | NC(=O)NC(=O)CC#N |
|---|---|
| InChI | InChI=1S/C4H5N3O2/c5-2-1-3(8)7-4(6)9/h1H2,(H3,6,7,8,9) |
| InChIKey | QJGRPCPCQQPZLZ-UHFFFAOYSA-N |
| Formula | C4H5N3O2 |
| HBA | 3 |
| HBD | 2 |
| MW | 127.1 |
| Rotatable Bonds | 1 |
| TPSA | 95.98 |
| LogP | -0.91 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 9 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.25 |
| Exact Mass | 127.04 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Morella salicifolia | Myrtaceae | Plantae | 385014 |
Showing of synonyms
Cyanoacetyl urea
1448-98-2
N-Carbamoyl-2-cyanoacetamide
Acetamide, N-(aminocarbonyl)-2-cyano-
AI3-28760
N-(aminocarbonyl)-2-cyanoacetamide
EINECS 215-906-3
DTXSID7061697
NSC 6287
DTXCID1034711
215-906-3
Inchi=1/c4h5n3o2/c5-2-1-3(8)7-4(6)9/h1h2,(h3,6,7,8,9
Cyanoacetylurea
2-Cyanoacetylurea
(Cyanoacetyl)urea
Urea, (cyanoacetyl)-
(2-cyanoacetyl)urea
NSC-6287
N-(2-Cyanoacetyl)urea
1-(Cyanoacetyl)urea
NSC6287
Cyanoacetyl-urea
(2-Cyanoethanoyl)urea
N-?(Aminocarbonyl)?-?2-?cyano-acetamide
MFCD00007947
Cyanoacetylurea, 97%
N-(Cyanoacetyl)urea #
1-(2-Cyanoacetyl)urea
SCHEMBL670466
ALBB-023368
STR09430
STL197509
AKOS000200379
M3689A6A46
DB-042757
NS00024710
EN300-17126
D97656
Z56889028
- Meniso BG, Boru AD, et al. (2019). Phytochemical investigation and evaluation of antimirobial activities of stem bark of Morella salicifolia. Bull. Chem. Soc. Ethiop. 2019, 33(2), 293-306. [View]
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.03
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.830
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.09
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.020
- Plasma Protein Binding
- -4.24
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- 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
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 3.790
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.780
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.080
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.090
- 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
- -0.020
- Rat (Acute)
- 1.320
- Rat (Chronic Oral)
- 1.760
- Fathead Minnow
- 3.180
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 289.120
- Hydration Free Energy
- -11.120
- Log(D) at pH=7.4
- -0.550
- Log(P)
- -0.97
- Log S
- -0.91
- Log(Vapor Pressure)
- -7.04
- Melting Point
- 174.12
- pKa Acid
- 8.67
- pKa Basic
- 3.99
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Glycogenin-1 | P46976 | GLYG_HUMAN | Homo sapiens | 3 | 0.9847 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 3 | 0.9662 |
| Macrophage metalloelastase | P39900 | MMP12_HUMAN | Homo sapiens | 3 | 0.9607 |
| Glycogen synthase | P0A6U8 | GLGA_ECOLI | Escherichia coli | 3 | 0.9264 |
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.9008 |
| Xylose isomerase | P12070 | XYLA_ARTS7 | Arthrobacter sp | 3 | 0.7737 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 3 | 0.7395 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 3 | 0.7322 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 3 | 0.7199 |
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 2 | 0.7034 |