| PUBCHEM ID |
119025772
|
| UNII |
7EM00R7A7M
|
| Preferred Term |
METHYL 3.ALPHA.,12.ALPHA.-DIBENZOYLOXY-7-HYDROXYIMINO-5.BETA.-CHOLANATE
|
| CAS |
21066-23-9
|
| INCHIKEY |
IWUOZBAOWPLSMW-SDCOOMCXSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H](CCC(OC)=O)[C@@H](CC[C@H]1[C@@H]([C@H](C2)[C@@](C)(CC[C@H](C3)OC(c4ccccc4)=O)[C@@H]3/C3)/C3=N/O)[C@@]1(C)[C@H]2OC(c1ccccc1)=O
|
| Total Surface Area |
485,29
|
| Relative PSA |
0,19314
|
| TPSA |
111,49
|
| cLogS |
-8,194
|
| MW |
643,818
|
| cLogP |
8,2292
|
| H-Acceptors |
8
|
| H-Donors |
1
|
| Ro5 violations |
2
|
| Druglikeness |
-7,9407
|
| DrugScore |
7,76546295102203E-02
|
| 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 |
0,4847
|
| 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 |
0,6092
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,3277
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5884
|
| Carcinogenicity (Three-class) |
Non-required
|
