Smiles |
OC1(C(O)CC(C)(C)C(C1C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2(C(CC(O)C(C2C)O)(C)C))C)C)C)C)
|
CAS number |
98502-74-0
|
Polar Surface Area |
80,92
|
calculated LogS |
-6,338
|
Molweight |
604,912
|
calculated LogP |
10,332
|
H-Acceptors |
4
|
H-Donors |
4
|
Ro5 violations |
2
|
Druglikeness |
0,94183
|
DrugScore |
0,1592718
|
Mutagenic |
none
|
Tumorigenic |
none
|
Reproductive Effective |
none
|
Irritant |
none
|
Fish Toxicity |
High FHMT
|
Fish Toxicity2 |
1,4556
|
Rat Acute Toxicity |
2,217
|
Acute Oral Toxicity |
III
|
Caco-2 Permeability |
Caco2+
|
Caco-2 Permeability2 |
0,7121
|
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 |
Non-inhibitor
|
CYP450 2C9 Substrate |
Non-substrate
|
Tetrahymena Pyriformis Toxicity |
High TPT
|
Tetrahymena Pyriformis Toxicity2 |
0,6353
|
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 |
98502-74-0
|