Name |
104196-68-1
|
PubChem link |
104196-68-1
|
Smile |
OC48(C=C(C1(=NC=CC=2(C1N=C3(C=CC=CC=23))))C7(CCN(CC67(C4N5(C(C=CCCCC5)C6)))CCCCC=CCC8))
|
Download |
kin-104196-68-1.mol2, kin-104196-68-1.pdbqt
|
TPSA |
51,43
|
cLogS |
-4,943
|
MW |
548,772
|
cLogP |
5,0796
|
H-Acceptors |
5
|
H-Donors |
1
|
Ro5 violations |
2
|
Druglikeness |
-2,1459
|
DrugScore |
0,168082245617357
|
Mutagenic |
none
|
Tumorigenic |
none
|
Reproductive Effective |
none
|
Irritant |
low
|
Human Intestinal Absorption |
HIA+
|
Blood-Brain Barrier |
BBB+
|
Caco-2 Permeability |
Caco2+
|
Caco-2 Permeability B |
1,1509
|
P-glycoprotein Substrate |
Substrate
|
P-glycoprotein Inhibitor I |
Inhibitor
|
P-glycoprotein Inhibitor II |
Non-inhibitor
|
Renal Organic Cation Transporter |
Inhibitor
|
CYP450 2C9 Substrate |
Non-substrate
|
CYP450 2D6 Substrate |
Non-substrate
|
CYP450 3A4 Substrate |
Substrate
|
CYP450 1A2 Inhibitor |
Non-inhibitor
|
CYP450 2C9 Inhibitor |
Non-inhibitor
|
CYP450 2D6 Inhibitor |
Non-inhibitor
|
CYP450 2C19 Inhibitor |
Non-inhibitor
|
CYP450 3A4 Inhibitor |
Non-inhibitor
|
CYP Inhibitory Promiscuity |
Low CYP Inhibitory Promiscuity
|
AMES Toxicity |
Non AMES toxic
|
Carcinogenicity (Three-class) |
Non-required
|
Biodegradation |
Not ready biodegradable
|
Rat Acute Toxicity |
2,8232
|
hERG inhibition (predictor I) |
Weak inhibitor
|
hERG inhibition (predictor II) |
Non-inhibitor
|
Tetrahymena Pyriformis Toxicity |
High TPT
|
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,624
|
Fish Toxicity |
High FHMT
|
Fish Toxicity (pLC50 mg/L) |
1,1989
|
Acute Oral Toxicity |
III
|
Carcinogens |
Non-carcinogens
|
Honey Bee Toxicity |
Low HBT
|
Subcellular localization |
Mitochondria
|