Smiles |
S(=O)(=O)(OC4(CC3(C(C2(C(C1(C(C(C(COS(=O)(=O)O)CCCC(C)C)CC1)(C)CC2))CC3))(C)CC4)))O
|
CAS number |
100942-72-1
|
Polar Surface Area |
143,96
|
calculated LogS |
-3,704
|
Molweight |
564,802
|
calculated LogP |
3,1307
|
H-Acceptors |
8
|
H-Donors |
2
|
Ro5 violations |
1
|
Druglikeness |
-2,9484
|
DrugScore |
0,2299475
|
Mutagenic |
none
|
Tumorigenic |
low
|
Reproductive Effective |
none
|
Irritant |
none
|
Fish Toxicity |
High FHMT
|
Fish Toxicity2 |
1,1894
|
Rat Acute Toxicity |
2,3112
|
Acute Oral Toxicity |
III
|
Caco-2 Permeability |
Caco2-
|
Caco-2 Permeability2 |
0,4717
|
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 |
0,808
|
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 |
100942-72-1
|