| PUBCHEM ID |
91810635
|
| UNII |
T148R8S95B
|
| Preferred Term |
OLANZAPINE 4'-N-GLUCURONIDE
|
| CAS |
186792-79-0
|
| INCHIKEY |
TYDOWDWSLBLZGX-KSSXRGRSSA-O
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(SC1=Nc(cccc2)c2N2)=CC1=C2N(CC1)CCN1(C)[C@H]([C@H]([C@@H]([C@H]1O)O)O)O[C@H]1C(O)=O
|
| Total Surface Area |
341,37
|
| Relative PSA |
0,36031
|
| TPSA |
163,39
|
| cLogS |
-2,11
|
| MW |
489,571
|
| cLogP |
-1,7867
|
| H-Acceptors |
10
|
| H-Donors |
5
|
| Ro5 violations |
0
|
| Druglikeness |
8,2816
|
| DrugScore |
0,744953522100037
|
| 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 |
0,3915
|
| 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 |
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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,1793
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5745
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6339
|
| Carcinogenicity (Three-class) |
Non-required
|
