| PUBCHEM ID |
73425450
|
| UNII |
8SM78W98U8
|
| Preferred Term |
CIMIGENOL TRIACETATE
|
| CAS |
59274-35-0
|
| INCHIKEY |
YWZMQFMLUXBFHH-HRSZHCCYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H](C[C@H]1O2)[C@H]([C@@](C)(CC3)[C@@](C)([C@H]4OC(C)=O)[C@H](CC5)[C@]3(C3)[C@@]3(CC3)[C@@H]5C(C)(C)[C@H]3OC(C)=O)[C@]24O[C@@H]1C(C)(C)OC(C)=O
|
| Total Surface Area |
427,8
|
| Relative PSA |
0,20832
|
| TPSA |
97,36
|
| cLogS |
-6,839
|
| MW |
614,817
|
| cLogP |
5,4008
|
| H-Acceptors |
8
|
| H-Donors |
0
|
| Ro5 violations |
2
|
| Druglikeness |
-6,7721
|
| DrugScore |
9,58166507573298E-02
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
low
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
1,014
|
| 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 |
0,5068
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,9571
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5365
|
| Carcinogenicity (Three-class) |
Non-required
|
