| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 8th, 2004 | 12 | No |
Popular Name: 1,2-NAPHTHOQUINONE 1,2-NAPHTHOQUINONE
Find On: PubMed — Wikipedia — Google
CAS Number: 524-42-5
1,2-Naphthalenedione; 1,2-Naphthoquinone; 524-42-5; C14783
| 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) | 1.67 | 6.09 | -12.34 | 0 | 2 | 0 | 34 | 158.156 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 136 - 141 | Acros Organics |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| H phrase | H301: Toxic if swallowed | Acros Organics |
| H phrase | H301: Toxic if swallowed; H315: Causes skin irritation; H335: May cause respiratory irritation; H319: Causes serious eye irritation | Acros Organics |
| P phrase | P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician | Acros Organics |
| P phrase | P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protec | Acros Organics |
| R phrase | R25: Toxic if swallowed. | Acros Organics |
| R phrase | R25: Toxic 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.; S28A: After contact with skin, wash immediately with plenty of water.; S37/39: Wear suitable gloves and eye/face protection.; S45: In case of accident or i | Acros Organics |
| Hazard | T: Toxic | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACES-10-E | Acetylcholinesterase (cluster #10 Of 12), Eukaryotic | Eukaryotes | 320 | 0.76 | Binding ≤ 10μM |
| CHLE-1-E | Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic | Eukaryotes | 2290 | 0.66 | Binding ≤ 10μM |
| EST1-6-E | Carboxylesterase (cluster #6 Of 7), Eukaryotic | Eukaryotes | 930 | 0.70 | Binding ≤ 10μM |
| I23O1-1-E | Indoleamine 2,3-dioxygenase 1 (cluster #1 Of 5), Eukaryotic | Eukaryotes | 7100 | 0.60 | Binding ≤ 10μM |
| PTN1-1-E | Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic | Eukaryotes | 1640 | 0.67 | Binding ≤ 10μM |
| PTPRC-3-E | Leukocyte Common Antigen (cluster #3 Of 3), Eukaryotic | Eukaryotes | 3000 | 0.64 | Binding ≤ 10μM |
| Q4U254-1-V | Human Rhinovirus A Protease (cluster #1 Of 3), Viral | Viruses | 8200 | 0.59 | Binding ≤ 10μM |
| Z81338-1-O | T-cells (cluster #1 Of 3), Other | Other | 7000 | 0.60 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACES_HUMAN | P22303 | Acetylcholinesterase, Human | 320 | 0.76 | Binding ≤ 1μM |
| EST1_HUMAN | P23141 | Acyl Coenzyme A:cholesterol Acyltransferase, Human | 930 | 0.70 | Binding ≤ 1μM |
| ACES_HUMAN | P22303 | Acetylcholinesterase, Human | 320 | 0.76 | Binding ≤ 10μM |
| EST1_HUMAN | P23141 | Acyl Coenzyme A:cholesterol Acyltransferase, Human | 930 | 0.70 | Binding ≤ 10μM |
| CHLE_HUMAN | P06276 | Butyrylcholinesterase, Human | 2290 | 0.66 | Binding ≤ 10μM |
| Q4U254_9ENTO | Q4U254 | Human Rhinovirus A Protease, 9ento | 8200 | 0.59 | Binding ≤ 10μM |
| I23O1_HUMAN | P14902 | Indoleamine 2,3-dioxygenase, Human | 7100 | 0.60 | Binding ≤ 10μM |
| PTPRC_HUMAN | P08575 | Leukocyte Common Antigen, Human | 3000 | 0.64 | Binding ≤ 10μM |
| PTN1_HUMAN | P18031 | Protein-tyrosine Phosphatase 1B, Human | 1640 | 0.67 | Binding ≤ 10μM |
| Z81338 | Z81338 | T-cells | 7000 | 0.60 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Growth hormone receptor signaling | |
| Integrin alphaIIb beta3 signaling | |
| Neurotransmitter Clearance In The Synaptic Cleft | |
| Other semaphorin interactions | |
| Phosphorylation of CD3 and TCR zeta chains | |
| Regulation of IFNA signaling | |
| Regulation of IFNG signaling | |
| Synthesis of PC | |
| Synthesis, secretion, and deacylation of Ghrelin | |
| Tryptophan catabolism |
No pre-computed analogs available. Try a structural similarity search.