| PUBCHEM ID |
71587427
|
| UNII |
4SP93VP62P
|
| Preferred Term |
24-CYCLOPROPYL-1.ALPHA.,3.BETA.-BIS(((1,1-DIMETHYLETHYL)DIMETHYLSILYL)OXY)-9,10-SECOCHOLA-5,7,10(19),22-TETRAEN-24-OL, (5Z,7E,22E,24S)-
|
| CAS |
112875-61-3
|
| INCHIKEY |
DIMYHZDULFSWLS-OABMYDGKSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H]([C@H](CC1)[C@](C)(CC/C2)[C@H]1/C2=C/C=C(/C[C@@H](C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)\C1=C)/C=C/[C@@H](C1CC1)O
|
| Total Surface Area |
501,21
|
| Relative PSA |
0,06604
|
| TPSA |
38,69
|
| cLogS |
-6,509
|
| MW |
641,138
|
| cLogP |
11,064
|
| H-Acceptors |
3
|
| H-Donors |
1
|
| Ro5 violations |
2
|
| Druglikeness |
-82,653
|
| DrugScore |
5,12876238478011E-02
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,4187
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,5963
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,8555
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,9136
|
| Carcinogenicity (Three-class) |
Non-required
|
