Smiles |
O=C4(C=C2(C(C1(C(O)CC3(C(C(=O)CO)CCC3(C1CC2))(C)))(C)C(C4)O))
|
CAS number |
10163-49-2
|
Polar Surface Area |
94,83
|
calculated LogS |
-3,237
|
Molweight |
362,464
|
calculated LogP |
1,3881
|
H-Acceptors |
5
|
H-Donors |
3
|
Ro5 violations |
0
|
Druglikeness |
2,7131
|
DrugScore |
0,4888827
|
Mutagenic |
none
|
Tumorigenic |
none
|
Reproductive Effective |
high
|
Irritant |
none
|
Fish Toxicity |
High FHMT
|
Fish Toxicity2 |
0,9026
|
Rat Acute Toxicity |
1,803
|
Acute Oral Toxicity |
III
|
Caco-2 Permeability |
Caco2+
|
Caco-2 Permeability2 |
1,1662
|
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 |
1,0293
|
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 |
10163-49-2
|