| PUBCHEM ID |
121494087
|
| UNII |
B2B1VB7X21
|
| Preferred Term |
HYDROXOCOBALAMIN HYDROCHLORIDE
|
| CAS |
59461-30-2
|
| INCHIKEY |
KEHNCSYXYMMUCO-FBTIOKFQSA-K
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H](CNC(CC[C@](C)([C@@H](CC(N)=O)[C@H]1/N2)/C2=C(\C)/C([C@@H](CCC(N)=O)/C2(C)C)=N/C2=C\C([C@@H](CCC(N)=O)/[C@]2(C)CC(N)=O)=N/C2=C(/C)\C2=N[C@]1(C)[C@@](C)(CC(N)=O)[C@@H]2CCC(N)=O)=O)O[P@@](O)(O[C@H]([C@@H](CO)O[C@@H]1n2c(cc(C)c(C)c3)c3nc2)[C@H]1O)=O
|
| Total Surface Area |
916,18
|
| Relative PSA |
0,37603
|
| TPSA |
469,83
|
| cLogS |
-8,127
|
| MW |
1272,45
|
| cLogP |
-0,7022
|
| H-Acceptors |
27
|
| H-Donors |
11
|
| Ro5 violations |
3
|
| Druglikeness |
-27,872
|
| DrugScore |
0,130046448250931
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,1406
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Inhibitor
|
| CYP Inhibitory Promiscuity |
Low CYP Inhibitory Promiscuity
|
| Human Ether-a-go-go-Related Gene Inhibition I |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition II |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,2633
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5603
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,686
|
| Carcinogenicity (Three-class) |
Non-required
|
