| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 27th, 2004 | 16 | Yes |
Popular Name: Methoxsalen Methoxsalen
Find On: PubMed — Wikipedia — Google
CAS Numbers: 298-81-7 , 56-93-9 , 80386-99-8 , Benzyl trimethyl ammonium chloride , [298-81-7]
298-81-7; CPD000071170; Methoxsalen; SAM002548974
298-81-7; D00139; Methoxsalen (JP16/USP); Oxsoralen (TN)
298-81-7; Methoxy-8-psoralen; Prestwick_661
5-19-06-00015 (Beilstein Handbook Reference)
5-Benzofuranacrylic acid, 6-hydroxy-7-methoxy-, .delta.-lactone
5-Benzofuranacrylic acid, 6-hydroxy-7-methoxy-, delta-lactone
6-Hydroxy-7-methoxy-5-benzofuranacrylic acid delta-lactone
7H-Furo(3,2-G)(1)benzopyran-7-one, 9-methoxy-
7H-Furo[3,2-g][1]benzopyran-7-one, 9-methoxy-
8-Methoxy(furano-3'.2':6.7-coumarin)
8-Methoxy-(furano-3'.2':6.7-coumarin)
8-Methoxy-2',3',6,7-furocoumarin
8-Methoxy-4',5',6,7-furocoumarin
8-Methoxy-4',5':6,7-furocoumarin
8-Methoxy-[furano-3'.2':6.7-coumarin]
8-METHOXYPSORALEN + UVA (SEE ALSO C55903)
8-Methoxypsoralen with ultraviolet A therapy
9-(methyloxy)-7H-furo[3,2-g]chromen-7-one
9-metho xy-7H-furo(3,2-g)benzopyran-7-one
9-methoxy-2H-furo[3,2-g]chromen-2-one
9-Methoxy-7H-furo(3,2-g)(1)benzopyran-7-one
9-Methoxy-7H-furo(3,2-g)benzopyran-7-one
9-methoxy-7H-furo[3,2-g]chromen-7-one
9-Methoxy-7H-furo[3,2-g][1]benzopyran-7-one
9-Methoxyfuro(3,2-g)chromen-7-one
9-methoxyfuro[3,2-g]chromen-7-one
9-Methoxyfuro[3,2-g][1]benzopyran-7-one
Boehringer Ingelheim Brand of Methoxsalen
CPD-13042; methoxsalen; xanthotoxin
CPD000071170; Methoxsalen; SAM002548974
Dermatech Brand of Methoxsalen
Meladinine; Meloxine; Oxsoralen; Ultra Mop; Uvadex
Methoxalen;Xanthotoxin;Xanthotoxine;Xanthoxin;Zanthotoxin
Methoxsalen plus ultraviolet radiation
Methoxsalen Sanofi-Synthelabo Brand
Methoxsalen with ultra-violet A theraphy
Mex America Brand of Methoxsalen
Mex-America Brand of Methoxsalen
Sanofi Synthelabo Brand of Methoxsalen
Sanofi-Synthelabo Brand of Methoxsalen
Xanthotoxin [298-81-7]; (Methoxsalen; 8-Methoxypsoralen)
Xanthotoxin, Metoxaleno, Dltasoralen, Meladinine, Uvadex
| 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) | 2.28 | 6.1 | -16.38 | 0 | 4 | 0 | 53 | 216.192 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Molecular_Solubility | 3.047 | Bitter DB |
| ALOGPS_SOLUBILITY | 1.64e-01 g/l | DrugBank-approved |
| Mp [°C] | 143 - 148 | Acros Organics |
| Melting_Point | 146-150? | Alfa-Aesar |
| Melting_Point | 146-150° | Alfa-Aesar |
| MP | 147 | TCI |
| MP | 148 - 150 | Enamine Building Blocks |
| MP | 148...150 | Enamine Building Blocks |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| UniProt Database Links | ANGS_PASSA; CP6B1_PAPPO; CP6B3_PAPPO; CP6B4_PAPGL; CP6B5_PAPGL; ECL1_YEAST; FMP48_YEAST; TDA6_YEAST | ChEBI |
| Therapy | antipsoriatic, pigmentation agent | SMDC Iconix |
| Patent Database Links | EP1623704; EP1674095; EP1810659; EP1839648; EP1990055; US2005142542; US2007185069; US2007208134; US2007249647; WO2007089617; WO2007098089; WO2007098090; WO2007098091; WO2007109178 | ChEBI |
| H phrase | H302: Harmful if swallowed | Acros Organics |
| H phrase | H302: Harmful if swallowed; H340: May cause genetic defects; H350: May cause cancer; H314: Causes severe skin burns and eye damage; H318: Causes serious eye damage | Acros Organics |
| APPEARANCE | Light cream colored powder | Indofine |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Enamine; NCC_SUPPLIER_STRUCTURE_ID : 207695767 | NIH Clinical Collection via PubChem |
| Target | Others | Selleck Chemicals |
| P phrase | P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting | Acros Organics |
| P phrase | P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P280: Wear eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue r | Acros Organics |
| Target | P450 (e.g. CYP17) | Selleck Chemicals |
| Indications | psoriasis, eczema | KeyOrganics Bioactives |
| R phrase | R45: May cause cancer. | Acros Organics |
| R phrase | R45: May cause cancer.; R46: May cause heritable genetic damage.; R22: Harmful if swallowed.; R34: Causes burns. | Acros Organics |
| S phrase | S53: Avoid exposure - obtain special instructions before use. | Acros Organics |
| S phrase | S53: Avoid exposure - obtain special instructions before use.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S45: In case | Acros Organics |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Enamine; SUPPLIER_STRUCTURE_ID: 207695767 | NIH Clinical Collection via PubChem |
| SOLUBILITY | Soluble in Chloroform | Indofine |
| SOLUBILITY | Soluble in Chloroform:Methanol (1:1) | Indofine |
| Hazard | T: Toxic | Acros Organics |
| APPEARANCE | White crystalline powder | Indofine |
| M.P | ~146C | Indofine |
| MP | ~146o C | Indofine |
| M.P | ~250C | Indofine |
| MP | ~250o C | Indofine |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP2A6-3-E | Cytochrome P450 2A6 (cluster #3 Of 5), Eukaryotic | Eukaryotes | 800 | 0.53 | ADME/T ≤ 10μM |
| Z80156-12-O | HL-60 (Promyeloblast Leukemia Cells) (cluster #12 Of 12), Other | Other | 750 | 0.54 | Functional ≤ 10μM |
| Z80164-6-O | HT-1080 (Fibrosarcoma Cells) (cluster #6 Of 6), Other | Other | 7800 | 0.45 | Functional ≤ 10μM |
| Z80211-5-O | LoVo (Colon Adenocarcinoma Cells) (cluster #5 Of 5), Other | Other | 700 | 0.54 | Functional ≤ 10μM |
| Z80852-2-O | A-431 (Epidermoid Carcinoma Cells) (cluster #2 Of 3), Other | Other | 2480 | 0.49 | Functional ≤ 10μM |
| Z81072-10-O | Jurkat (Acute Leukemic T-cells) (cluster #10 Of 10), Other | Other | 1200 | 0.52 | Functional ≤ 10μM |
| Z81247-2-O | HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other | Other | 3160 | 0.48 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80852 | Z80852 | A-431 (Epidermoid Carcinoma Cells) | 2480 | 0.49 | Functional ≤ 10μM |
| Z81247 | Z81247 | HeLa (Cervical Adenocarcinoma Cells) | 10000 | 0.44 | Functional ≤ 10μM |
| Z80156 | Z80156 | HL-60 (Promyeloblast Leukemia Cells) | 1200 | 0.52 | Functional ≤ 10μM |
| Z80164 | Z80164 | HT-1080 (Fibrosarcoma Cells) | 1500 | 0.51 | Functional ≤ 10μM |
| Z81072 | Z81072 | Jurkat (Acute Leukemic T-cells) | 1200 | 0.52 | Functional ≤ 10μM |
| Z80211 | Z80211 | LoVo (Colon Adenocarcinoma Cells) | 1100 | 0.52 | Functional ≤ 10μM |
| CP2A6_HUMAN | P11509 | Cytochrome P450 2A6, Human | 1900 | 0.50 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| CYP2E1 reactions | |
| Xenobiotics |
