Smiles |
O=C2(OC(C(C(OC)CC=CC=1(OC=C(N=1)C=4(OC=C(C3(=NC(C(C(C(CC(CC(C2)O)C)O)C)OC)=CO3))N=4)))C)CC(OC)C(CCC(=O)C(C(OC)C(C=CN(C=O)C)C)C)C)
|
CAS number |
101550-95-2
|
Polar Surface Area |
219,15
|
calculated LogS |
-7,962
|
Molweight |
899,088
|
calculated LogP |
5,1887
|
H-Acceptors |
17
|
H-Donors |
2
|
Ro5 violations |
3
|
Druglikeness |
2,3245
|
DrugScore |
0,1101379
|
Mutagenic |
none
|
Tumorigenic |
high
|
Reproductive Effective |
none
|
Irritant |
none
|
Fish Toxicity |
High FHMT
|
Fish Toxicity2 |
1,1686
|
Rat Acute Toxicity |
2,6799
|
Acute Oral Toxicity |
III
|
Caco-2 Permeability |
Caco2-
|
Caco-2 Permeability2 |
0,3658
|
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 |
0,7121
|
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 |
Low HBT
|
Renal Organic Cation Transporter |
Non-inhibitor
|
Carcinogenicity (Three-class) |
Non-required
|
Human Intestinal Absorption |
HIA-
|
Structure |
101550-95-2
|