| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 11th, 2005 | 6 | No |
Popular Name: (ethylsulfanyl)methanimidamide hydrobromide (ethylsulfanyl)methanimidamide h…
Find On: PubMed — Wikipedia — Google
CAS Number: 1071-37-0
2-Ethyl-2-thiopseudourea hydrobromide, 98%
ethyl imidothiocarbamate hydrobromide
S-ethyl Isothiourea (hydrobromide)
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 0.29 | 0.49 | -28.44 | 4 | 2 | 1 | 52 | 105.186 | 2 | ↓ |
| Hi High (pH 8-9.5) | 0.29 | 0.6 | -3.56 | 3 | 2 | 0 | 50 | 104.178 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 4.77e+00 g/l | DrugBank-experimental |
| MP | 77 - 79 | Enamine Building Blocks |
| MP | 77...79 | Enamine Building Blocks |
| Mp [°C] | 86.4 - 88.7 | Acros Organics |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| H phrase | H315: Causes skin irritation | Acros Organics |
| H phrase | H315: Causes skin irritation; H302: Harmful if swallowed; H319: Causes serious eye irritation; H335: May cause respiratory irritation | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye | Acros Organics |
| R phrase | R22: Harmful if swallowed. | Acros Organics |
| R phrase | R22: Harmful if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. | Acros Organics |
| Hazard | XN: Harmful | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NOS1-3-E | Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic | Eukaryotes | 29 | 1.76 | Binding ≤ 10μM |
| NOS2-2-E | Nitric Oxide Synthase, Inducible (cluster #2 Of 9), Eukaryotic | Eukaryotes | 160 | 1.59 | Binding ≤ 10μM |
| NOS3-5-E | Nitric Oxide Synthase, Endothelial (cluster #5 Of 7), Eukaryotic | Eukaryotes | 1300 | 1.37 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NOS2_HUMAN | P35228 | Nitric Oxide Synthase, Inducible, Human | 160 | 1.59 | Binding ≤ 1μM |
| NOS2_MOUSE | P29477 | Nitric Oxide Synthase, Inducible, Mouse | 5.2 | 1.93 | Binding ≤ 1μM |
| NOS1_HUMAN | P29475 | Nitric-oxide Synthase, Brain, Human | 29 | 1.76 | Binding ≤ 1μM |
| NOS2_MOUSE | P29477 | Nitric Oxide Synthase, Inducible, Mouse | 5.2 | 1.93 | Binding ≤ 10μM |
| NOS2_HUMAN | P35228 | Nitric Oxide Synthase, Inducible, Human | 160 | 1.59 | Binding ≤ 10μM |
| NOS1_HUMAN | P29475 | Nitric-oxide Synthase, Brain, Human | 29 | 1.76 | Binding ≤ 10μM |
| NOS3_HUMAN | P29474 | Nitric-oxide Synthase, Endothelial, Human | 1300 | 1.37 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| eNOS activation | |
| Nitric oxide stimulates guanylate cyclase | |
| NOSIP mediated eNOS trafficking | |
| NOSTRIN mediated eNOS trafficking | |
| Phagosomal maturation (early endosomal stage) | |
| Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation | |
| VEGFR2 mediated vascular permeability |
No pre-computed analogs available. Try a structural similarity search.