| Smiles |
S(=O)(=O)(OC3(C(NC(=O)C(=CC(C(O)CC(O)CC(O)CCCC(O)CC(O)CC(O)CC2(OC(C=1(N=C(CCCCCCCCC(N)C)SC=1))CCC2C))C)C)C(OC(=O)C=4(N=C(CCCC(O)CC(O)CCCC(O)CC(C=CC(CCC(CC(CCCC(CCCCC3C)O)O)O)C)OC)OC=4))C))O
|
| CAS number |
150243-49-5
|
| Polar Surface Area |
481,78
|
| calculated LogS |
-10,653
|
| Molweight |
1562,12
|
| calculated LogP |
8,4
|
| H-Acceptors |
26
|
| H-Donors |
15
|
| Ro5 violations |
4
|
| Druglikeness |
-1,3453
|
| DrugScore |
0,0468737
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,3776
|
| Rat Acute Toxicity |
2,6777
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
-0,0807
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor |
Non-inhibitor
|
| P-glycoprotein Inhibitor2 |
Non-inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition2 |
Non-inhibitor
|
| CYP450 2C9 Substrate |
Non-substrate
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity2 |
0,5224
|
| AMES Toxicity |
Non AMES toxic
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Substrate |
Non-substrate
|
| Biodegradation |
Ready biodegradable
|
| Carcinogens |
Non-carcinogens
|
| Blood-Brain Barrier |
BBB-
|
| CYP Inhibitory Promiscuity |
Low CYP Inhibitory Promiscuity
|
| Honey Bee Toxicity |
Low HBT
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Carcinogenicity (Three-class) |
Non-required
|
| Human Intestinal Absorption |
HIA-
|
| Structure |
150243-49-5
|
