Vitamin B12
IUPAC name: cobalt(3+);[(2,3,4,5)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2)-1-[3-[(1,2,3,5,7,10,12,13,15,17,18,19)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,
CAS Number: 68-19-9
Class: Vitamin
Mushrooms contain this compound
3 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 5 |
เห็ดนางรมขาว |
Oyster mushroom |
Pleurotus ostreatus (Jacq.ex.Fr) Kummer |
Pleurotaceae |
| 13 |
เห็ดหอม |
shiitake |
Lentinus edodes (Berk.) Sing. |
Marasmiaceae |
| 20 |
เห็ดกระดุม |
button mushroom |
Agaricus bisporus |
Agaricaceae |
2D Structure
Compound Properties
SMILES
OC[C@H]1O[C@@H]([C@@H]([C@@H]1OP(=O)(O[C@@H](CNC(=O)CC[C@@]1(C)C2=N[C@H]([C@@H]1CC(=O)N)[C@]1(C)[N-]/C(=C(/C)\C3=N/C(=C\C4=N/C(=C\2/C)/[C@@H](CCC(=O)N)C4(C)C)/[C@H]([C@]3(C)CC(=O)N)CCC(=O)N)/[C@H]([C@]1(C)CC(=O)N)CCC(=O)N)C)[O-])O)n1cnc2c1cc(C)c(c2)C.[C-]#N.[Co+3]
Physicochemical Properties
| Formula |
C63H88CoN14O14P |
| Molecular wieght(g/mol) |
1355.37 |
| Num. of Heavy atoms |
93 |
| Num. of Aromatic Heavy atoms |
9 |
| Fraction Csp3 |
0.62 |
| Num. of Rotatable bonds |
27 |
| Num. of H-bond acceptors |
20 |
| Num. of H-bonds donors |
9 |
| Molar Refractivity |
351.86 |
| TPSA (square Angstrom) |
484.42 |
Lipophilicity
| iLOGP |
0.00 |
| XLOGP3 |
-3.85 |
| WLOGP |
2.63 |
| MLOGP |
-3.76 |
| Silicos-IT LOGP |
4.46 |
| Consensus LOGP |
-0.10 |
Water Solubility
| ESOL |
|
| LogS |
-4.11 |
Solubility(mg/ml) |
1.06E-01 |
Solubility(mol/l) |
7.81E-05 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-5.73 |
Solubility(mg/ml) |
2.53E-03 |
Solubility(mol/l) |
1.87E-06 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-9.33 |
Solubility(mg/ml) |
6.28E-07 |
Solubility(mol/l) |
4.63E-10 |
Class |
Poorly soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| BBB permeant |
No |
| Pgp substrate |
Yes |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-17.30 |
Druglikeness
| Lipinski Num. violations |
3 |
| Ghose Num. violations |
3 |
| Veber Num. violations |
2 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
7 |
| Bioavailability Score |
0.17 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
2 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
10.00 |
