| IPAD-DB ID | D01393 |
| Name | Methylcobalamin |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 6 3 H 9 1 C o N 1 3 O 1 4 P |
| Molecular Weight | 1344.4 g/mol |
| IUPAC Name | carbanide;cobalt(3+);[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 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 |
| InChI | InChI=1S/C62H90N13O14P.CH3.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;;/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);1H3;/q;-1;+3/p-2/t31?,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 |
| InChIKey | ZFLASALABLFSNM-WYVZQNDMSA-L |
| Canonical SMILES | [CH3-].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.[Co+3] |
| PubChem CID | 10898559 |
| DrugBank Accession Number | - |
| CAS Registry Number | 13422-55-4 |
| Ki | |
| EC50 | |
| IC50 | |
| Inhibition | |
| Toxicity | |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Aβ42 |
| Effects | |
| Research Models | Molecular docking |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 1270.41 |
| Hac(Computed by SwissADME) | 90 |
| 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) | 460.63 |
| Hbond Acceptor(Computed by SwissADME) | 19 |
| Hbond Donor(Computed by SwissADME) | 9 |
| Rotatable Bonds(Computed by SwissADME) | 27 |
| GI Absorption(Computed by SwissADME) | Low |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
| P-gp Substrate(Computed by SwissADME) | Yes |
| CYP1A2 Inhibitor(Computed by SwissADME) | No |
| CYP2C19 Inhibitor(Computed by SwissADME) | No |
| CYP2C9 Inhibitor(Computed by SwissADME) | No |
| CYP2D6 Inhibitor(Computed by SwissADME) | No |
| CYP3A4 Inhibitor(Computed by SwissADME) | No |
| log Kp(Skin Permeation)(Computed by SwissADME) | -16.83 |
| Lipinski(Computed by SwissADME) | 3 |
| Ghose(Computed by SwissADME) | 3 |
| Veber(Computed by SwissADME) | 2 |
| Egan(Computed by SwissADME) | 1 |
| Muegge(Computed by SwissADME) | 7 |
| Bioavailability Score(Computed by SwissADME) | 0.11 |