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Coenzyme B12

Odors

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Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Coenzyme B12
IUPAC Name: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-methanidyloxolane-3,4-diol;cobalt;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2S)-1-[3-[(1R,2R,3S,4Z,7S,9Z,12S,13S,14Z,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-21-id-3-yl]propanoylamino]propan-2-yl] phosphate
Molecular Formula: C72H100CoN18O17P-3
SMILES: CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@@H](C)CNC(=O)CC[C@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C7/[C@@]([C@@H](C(=N7)/C=C8/C([C@@H](C(=N8)/C(=C4[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[CH2-][C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O.[Co]
Inchi: 1S/C62H90N13O14P.C10H12N5O3.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;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/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);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;-1;/p-2/t31-,34+,35+,36+,37-,41+,52+,53+,56+,57-,59-,60-,61-,62-;4-,6-,7-,10-;/m01./s1
Inchi Key: DFDCDQDATCDZSO-YGHJOQEPSA-L
Cas No: 13870-90-1

Functional Group

Drug Likeness

Name Value
Lipinski Violations 3
Ghose Violations 3
Veber Violations 2
Egan Violations 1
Muegge Violations 7

Cross References

PubChem: 91820207
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 1579.58
Mass (g/mol) 1578.658
Molar Refractivity 407.89
Net Charge
HBD 12
HBA 25
Rt Bonds 28
Rings
TPSA 579.94
Hetero Atoms
Heavy Atoms 109
Aromatic Heavy Atoms 18
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.61
LogP
iLOGP 0.00
XLOGP3 -4.75
WLOGP 1.08
MLOGP -5.52
ESOL Log S -4.92
ESOL Solubility (mg/ml) 0.019
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -6.80
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -9.33
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -19.31
Bioavailability Score 0.11
Caco2
Human Intestinal Absorption
Plasm Protein Binding
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis
Acute Oral Toxicity
Carcinogenicity (Binary)
Carcinogenicity (Trinary) null
Eye Irritation
Hepatotoxicity
Androgen Receptor Binding
Aromatase Binding
Estrogen Receptor Binding
Glucocorticoid Receptor Binding
Thyroid Receptor Binding
BRCP inhibitor
BSEP inhibitor
OATP1B1 inhibitor
OATP1B3 inhibitor
OATP2B1 inhibitor
OCT1 inhibitor
OCT2 inhibitor