Smiles |
O=C(OC1(C(OC(=O)C)CC2(CCC4(C(C2(C1)(C))C(O)CC35(C(OC6(C3C(CC45)OC67(OC(C)(C)C(C7)C))(C))O)))))C
|
CAS number |
858950-54-6
|
Polar Surface Area |
120,75
|
calculated LogS |
-5,42
|
Molweight |
576,724
|
calculated LogP |
3,0773
|
H-Acceptors |
9
|
H-Donors |
2
|
Ro5 violations |
1
|
Druglikeness |
-2,7429
|
DrugScore |
0,1336081
|
Mutagenic |
none
|
Tumorigenic |
none
|
Reproductive Effective |
none
|
Irritant |
high
|
Fish Toxicity |
High FHMT
|
Fish Toxicity2 |
1,262
|
Rat Acute Toxicity |
3,2697
|
Acute Oral Toxicity |
I
|
Caco-2 Permeability |
Caco2-
|
Caco-2 Permeability2 |
0,5665
|
P-glycoprotein Substrate |
Substrate
|
P-glycoprotein Inhibitor |
Inhibitor
|
P-glycoprotein Inhibitor2 |
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 |
1,0529
|
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 |
858950-54-6
|