| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 3rd, 2005 | 22 | Yes |
(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
(2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid
13-cis-retinoic acid,Isotretinoin
13-cis-Retinoic acid; 4759-48-2; C07058
13-cis-Retinoic acid; CPD000471891; Isotretinoin; SAM002548955
3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)2-cis-4-trans-6-trans-8-trans-nonatetraenoic acid
4-09-00-02388 (Beilstein Handbook Reference)
4759-48-2; Absorica (TN); Accutane (TN); D00348; Isotretinoin (USP); Sotret (TN)
4759-48-2; Isotretinoin; Prestwick_642
CPD000471891; Isotretinoin; SAM002548955
Isotretinoin Zinc Salt, 13 cis Isomer
Isotretinoin Zinc Salt, 13-cis-Isomer
| 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) | 5.80 | 11.46 | -59.02 | 0 | 2 | -1 | 40 | 299.434 | 5 | ↓ |
| Lo Low (pH 4.5-6) | 5.80 | 10.89 | -7.23 | 1 | 2 | 0 | 37 | 300.442 | 5 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 174 - 177 | Acros Organics |
| ALOGPS_SOLUBILITY | 4.77e-03 g/l | DrugBank-approved |
| Purity | >95% | Fluorochem |
| Therapy | antiacne, anticancer | SMDC Iconix |
| therap | antiacne, antineoplastic | MicroSource Spectrum |
| Patent Database Links | EP0769300; EP1647256; EP1762241; EP1772452; EP1839656; EP1900369; GB2208601; US2005014759; US2005085539; US2005137213; US2005192351; US2006035945; US2007189977; US2007190160; US2007196323; US2007196330; US2007196452; US2007196453; US2007196459; US20072080 | ChEBI |
| H phrase | H319: Causes serious eye irritation | Acros Organics |
| H phrase | H319: Causes serious eye irritation; H335: May cause respiratory irritation; H315: Causes skin irritation; H360D: May damage the unborn child | Acros Organics |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Enamine; NCC_SUPPLIER_STRUCTURE_ID : 207689613 | NIH Clinical Collection via PubChem |
| P phrase | P201: Obtain special instructions before use | Acros Organics |
| P phrase | P201: Obtain special instructions before use; P308 + P313: IF exposed or concerned: Get medical advice/attention; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective glov | Acros Organics |
| R phrase | R61: May cause harm to the unborn child. | Acros Organics |
| R phrase | R61: May cause harm to the unborn child.; R36/37/38: Irritating to eyes, respiratory system and skin. | 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.; S37/39: Wear suitable gloves and eye/face protection.; S45: In case of accident or if you fe | Acros Organics |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Enamine; SUPPLIER_STRUCTURE_ID: 207689613 | NIH Clinical Collection via PubChem |
| Hazard | T: Toxic | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| RABP1-1-E | Cellular Retinoic Acid-binding Protein I (cluster #1 Of 1), Eukaryotic | Eukaryotes | 900 | 0.38 | Binding ≤ 10μM |
| Z50425-4-O | Plasmodium Falciparum (cluster #4 Of 22), Other | Other | 10000 | 0.32 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| RABP1_CHICK | P40220 | Cellular Retinoic Acid-binding Protein I, Chick | 900 | 0.38 | Binding ≤ 1μM |
| RABP1_CHICK | P40220 | Cellular Retinoic Acid-binding Protein I, Chick | 900 | 0.38 | Binding ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 10000 | 0.32 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Import of palmitoyl-CoA into the mitochondrial matrix | |
| Regulation of pyruvate dehydrogenase (PDH) complex |
