Smiles |
N(#C)C1(C(C=C)(CCC(C1C=3(C2(=C(C=CC=C2)NC=3)))C(=C)C)C)
|
CAS number |
101968-71-2
|
Polar Surface Area |
39,58
|
calculated LogS |
-4,654
|
Molweight |
305,444
|
calculated LogP |
5,0729
|
H-Acceptors |
2
|
H-Donors |
1
|
Ro5 violations |
1
|
Druglikeness |
-21,472
|
DrugScore |
0,1347516
|
Mutagenic |
none
|
Tumorigenic |
none
|
Reproductive Effective |
high
|
Irritant |
low
|
Fish Toxicity |
High FHMT
|
Fish Toxicity2 |
-0,0025
|
Rat Acute Toxicity |
2,5607
|
Acute Oral Toxicity |
III
|
Caco-2 Permeability |
Caco2+
|
Caco-2 Permeability2 |
1,3372
|
P-glycoprotein Substrate |
Non-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 |
0,6692
|
AMES Toxicity |
AMES toxic
|
CYP450 3A4 Substrate |
Substrate
|
CYP450 3A4 Inhibitor |
Inhibitor
|
CYP450 2C19 Inhibitor |
Inhibitor
|
CYP450 2C9 Inhibitor |
Inhibitor
|
CYP450 2D6 Inhibitor |
Non-inhibitor
|
CYP450 1A2 Inhibitor |
Inhibitor
|
CYP450 2D6 Substrate |
Non-substrate
|
Biodegradation |
Not ready biodegradable
|
Carcinogens |
Non-carcinogens
|
Blood-Brain Barrier |
BBB+
|
CYP Inhibitory Promiscuity |
High CYP Inhibitory Promiscuity
|
Honey Bee Toxicity |
Low HBT
|
Renal Organic Cation Transporter |
Non-inhibitor
|
Carcinogenicity (Three-class) |
Non-required
|
Human Intestinal Absorption |
HIA+
|
Structure |
101968-71-2
|