Name 105637-50-1
Smile ClC=3(C=2(C(=C(S(=O)(=O)N1(CCNCCC1))C=CC=2)C=CC=3))
Download kin-105637-50-1.mol2, kin-105637-50-1.pdbqt
TPSA 57,79
cLogS -3,298
MW 324,831
cLogP 2,7013
H-Acceptors 4
H-Donors 1
Ro5 violations 0
Druglikeness -1,3523
DrugScore 0,301195273211536
Mutagenic none
Tumorigenic high
Reproductive Effective none
Irritant none
Human Intestinal Absorption HIA+
Blood-Brain Barrier BBB+
Caco-2 Permeability Caco2-
Caco-2 Permeability B 0,8166
P-glycoprotein Substrate Substrate
P-glycoprotein Inhibitor I Non-inhibitor
P-glycoprotein Inhibitor II Non-inhibitor
Renal Organic Cation Transporter Non-inhibitor
CYP450 2C9 Substrate Non-substrate
CYP450 2D6 Substrate Non-substrate
CYP450 3A4 Substrate Non-substrate
CYP450 1A2 Inhibitor Inhibitor
CYP450 2C9 Inhibitor Non-inhibitor
CYP450 2D6 Inhibitor Inhibitor
CYP450 2C19 Inhibitor Non-inhibitor
CYP450 3A4 Inhibitor Inhibitor
CYP Inhibitory Promiscuity High CYP Inhibitory Promiscuity
AMES Toxicity Non AMES toxic
Carcinogenicity (Three-class) Non-required
Biodegradation Not ready biodegradable
Rat Acute Toxicity 2,6211
hERG inhibition (predictor I) Weak inhibitor
hERG inhibition (predictor II) Inhibitor
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) 0,63
Fish Toxicity High FHMT
Fish Toxicity (pLC50 mg/L) 1,6079
Acute Oral Toxicity III
Carcinogens Non-carcinogens
Honey Bee Toxicity Low HBT
Subcellular localization Lysosome
These data are only available for scientific research purposes.