Smiles |
O5(C(OC4(CC3(C(C2(C(O)(C1(C(C(C(CCC(=C)C(CO)C)C)C(C1O)O)(C)CC2))CC3O))(C)CC4)))C(OC)C(O)C(C5)O)
|
CAS number |
100007-33-8
|
Polar Surface Area |
169,3
|
calculated LogS |
-4,369
|
Molweight |
626,825
|
calculated LogP |
2,5943
|
H-Acceptors |
10
|
H-Donors |
7
|
Ro5 violations |
2
|
Druglikeness |
-8,1161
|
DrugScore |
0,2335985
|
Mutagenic |
none
|
Tumorigenic |
none
|
Reproductive Effective |
none
|
Irritant |
none
|
Fish Toxicity |
High FHMT
|
Fish Toxicity2 |
1,0915
|
Rat Acute Toxicity |
4,0061
|
Acute Oral Toxicity |
I
|
Caco-2 Permeability |
Caco2-
|
Caco-2 Permeability2 |
-0,425
|
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 |
0,9414
|
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 |
100007-33-8
|