| IPAD-DB ID | C00922 |
| Name | Cyanocobalamin |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 6 3 H 8 8 C o N 1 4 O 1 4 P |
| Molecular Weight | 1355.4g/mol |
| IUPAC Name | cobalt(3+), [(2R, 3S, 4R, 5S)-5-(5, 6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R, 2R, 3R, 5Z, 7S, 10Z, 12S, 13S, 15Z, 17S, 18S, 19R)-2, 13, 18-tris(2-amino-2-oxoethyl)-7, 12, 17-tris(3-amino-3-oxopropyl)-3, 5, 8, 8, 13, 15, 18, 19-octamethyl-2, 7, 12, 17-tetrahydro-1H-corrin-24-id-3-yl]propanoylamino]propan-2-yl] phosphate, cyanide |
| InChI | InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85, 86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10, 25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9, 24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6, 7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56, 1-2, /h20-21, 23, 28, 31, 34-37, 41, 52-53, 56-57, 76, 84H, 12-19, 22, 24-27H2, 1-11H3, (H15, 63, 64, 65, 66, 67, 68, 69, 71, 72, 73, 74, 77, 78, 79, 80, 81, 82, 83, 85, 86), , /q, -1, +3/p-2/t31-, 34-, 35-, 36-, 37+, 41-, 52-, 53-, 56-, 57+, 59-, 60+, 61+, 62+, , /m1../s1 |
| InChIKey | FDJOLVPMNUYSCM-WZHZPDAFSA-L |
| Canonical SMILES | CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)C(C7(C)CC(=O)N)CCC(=O)N)C)[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3] |
| PubChem CID | 5311498 |
| DrugBank Accession Number | - |
| CAS Registry Number | 68-19-9, 13408-78-1 |
| Molecular Weight(Computed by SwissADME) | |
| Hac(Computed by SwissADME) | ﹣ |
| Volume(Computed by ADMETlab 2.0) | 1250.848 |
| Density(Computed by ADMETlab 2.0) | 1.015 |
| nRing(Computed by ADMETlab 2.0) | 8 |
| MaxRing(Computed by ADMETlab 2.0) | 19 |
| nHet(Computed by ADMETlab 2.0) | 28 |
| fChar(Computed by ADMETlab 2.0) | -2 |
| nRig(Computed by ADMETlab 2.0) | 50 |
| Flexibility(Computed by ADMETlab 2.0) | 0.54 |
| Stero Centers(Computed by ADMETlab 2.0) | 15 |
| LogS(Computed by ADMETlab 2.0) | -2.891 |
| LogD(Computed by ADMETlab 2.0) | 0.412 |
| logP(Computed by ADMETlab 2.0) | 0.58 |
| TPSA(Computed by SwissADME) | ﹣ |
| Hbond Acceptor(Computed by SwissADME) | ﹣ |
| Hbond Donor(Computed by SwissADME) | ﹣ |
| Rotatable Bonds(Computed by SwissADME) | ﹣ |
| GI Absorption(Computed by SwissADME) | ﹣ |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | ﹣ |
| P-gp Substrate(Computed by SwissADME) | ﹣ |
| CYP1A2 Inhibitor(Computed by SwissADME) | ﹣ |
| CYP2C19 Inhibitor(Computed by SwissADME) | ﹣ |
| CYP2C9 Inhibitor(Computed by SwissADME) | ﹣ |
| CYP2D6 Inhibitor(Computed by SwissADME) | ﹣ |
| CYP3A4 Inhibitor(Computed by SwissADME) | ﹣ |
| log Kp(Skin Permeation)(Computed by SwissADME) | ﹣ |
| Lipinski(Computed by SwissADME) | ﹣ |
| Ghose(Computed by SwissADME) | ﹣ |
| Veber(Computed by SwissADME) | ﹣ |
| Egan(Computed by SwissADME) | ﹣ |
| Muegge(Computed by SwissADME) | ﹣ |
| Bioavailability Score(Computed by SwissADME) | ﹣ |