Smiles |
O=C(OCC5(OC(OC1(C3(C(C2(CCC(C=C2(C1))O)(C))CC(O)C4(C3CCC4C(CCCC(COC(=O)C)C)C)(C))))C(O)C(C5O)O))C
|
CAS number |
101691-11-6
|
Polar Surface Area |
172,21
|
calculated LogS |
-5,454
|
Molweight |
680,872
|
calculated LogP |
3,6837
|
H-Acceptors |
11
|
H-Donors |
5
|
Ro5 violations |
2
|
Druglikeness |
0,09884
|
DrugScore |
0,093916
|
Mutagenic |
none
|
Tumorigenic |
none
|
Reproductive Effective |
high
|
Irritant |
high
|
Fish Toxicity |
High FHMT
|
Fish Toxicity2 |
0,8736
|
Rat Acute Toxicity |
3,6273
|
Acute Oral Toxicity |
III
|
Caco-2 Permeability |
Caco2-
|
Caco-2 Permeability2 |
-0,2888
|
P-glycoprotein Substrate |
Substrate
|
P-glycoprotein Inhibitor |
Inhibitor
|
P-glycoprotein Inhibitor2 |
Non-inhibitor
|
Human Ether-a-go-go-Related Gene Inhibition |
Weak inhibitor
|
Human Ether-a-go-go-Related Gene Inhibition2 |
Inhibitor
|
CYP450 2C9 Substrate |
Non-substrate
|
Tetrahymena Pyriformis Toxicity |
High TPT
|
Tetrahymena Pyriformis Toxicity2 |
0,984
|
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 |
Not ready biodegradable
|
Carcinogens |
Non-carcinogens
|
Blood-Brain Barrier |
BBB+
|
CYP Inhibitory Promiscuity |
Low CYP Inhibitory Promiscuity
|
Honey Bee Toxicity |
High HBT
|
Renal Organic Cation Transporter |
Non-inhibitor
|
Carcinogenicity (Three-class) |
Non-required
|
Human Intestinal Absorption |
HIA-
|
Structure |
101691-11-6
|