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1H-1,2,3-triazole-1,5-diamine,3-nitro
- Family: Animalia - Apidae
- Kingdom: Animalia
- Class: Heterocyclic
| Canonical Smiles | O=N(=O)N1C=C(N(N1)N)N |
|---|---|
| InChI | InChI=1S/C2H6N6O2/c3-2-1-6(8(9)10)5-7(2)4/h1,5H,3-4H2 |
| InChIKey | YFQNMLCXCSWTRF-UHFFFAOYSA-N |
| Formula | C2H6N6O2 |
| HBA | 6 |
| HBD | 3 |
| MW | 146.11 |
| Rotatable Bonds | 1 |
| TPSA | 113.69 |
| LogP | -2.15 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.0 |
| Exact Mass | 146.06 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Apis species | Apidae | Animalia | 7459 |
Showing of synonyms
1H-1,2,3-triazole-1,5-diamine,3-nitro
No compound-protein relationship available.
SMILES: C1=CNNN1
Level: 0
Mol. Weight: 146.11 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.05
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.780
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.9
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- -0.330
- Plasma Protein Binding
- 7.35
- 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
- Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 9.390
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.410
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.250
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.680
- 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
- 2.810
- Rat (Acute)
- 2.260
- Rat (Chronic Oral)
- 1.320
- Fathead Minnow
- 3.890
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 284.700
- Hydration Free Energy
- -8.910
- Log(D) at pH=7.4
- -0.150
- Log(P)
- -1.79
- Log S
- -2.19
- Log(Vapor Pressure)
- -10.24
- Melting Point
- 186.09
- pKa Acid
- 6.83
- pKa Basic
- 4.16
No predicted protein targets found for this compound.