| PUBCHEM ID |
90478661
|
| UNII |
69S4289688
|
| Preferred Term |
10-DESMETHYL TACROLIMUS
|
| CAS |
|
| INCHIKEY |
BQLWDKIYJULKSU-DKZHBRNOSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H](C[C@H]1OC)[C@](C(C(N(CCCC2)[C@H]2C(O[C@H]([C@@H](C)[C@@H](CC([C@@H](CC=C)/C=C/C[C@@H](C)C2)=O)O)/C(/C)=C/[C@@H](CC[C@@H]3O)C[C@@H]3OC)=O)=O)=O)(O)O[C@H]1[C@@H]2OC
|
| Total Surface Area |
609,45
|
| Relative PSA |
0,23794
|
| TPSA |
178,36
|
| cLogS |
-5,552
|
| MW |
790
|
| cLogP |
4,5011
|
| H-Acceptors |
13
|
| H-Donors |
3
|
| Ro5 violations |
2
|
| Druglikeness |
-2,1023
|
| DrugScore |
0,158094266926298
|
| 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 |
0,5911
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
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 |
Non-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 |
1,1621
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6295
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7541
|
| Carcinogenicity (Three-class) |
Non-required
|
