Name 103745-39-7
Smile S(=O)(=O)(N1(CCNCCC1))C=3(C=2(C(=CN=CC=2)C=CC=3))
Download kin-103745-39-7.mol2, kin-103745-39-7.pdbqt
TPSA 70,68
cLogS -1,767
MW 291,374
cLogP 1,0944
H-Acceptors 5
H-Donors 1
Ro5 violations 0
Druglikeness 3,0027
DrugScore 0,912521187133151
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Human Intestinal Absorption HIA+
Blood-Brain Barrier BBB+
Caco-2 Permeability Caco2-
Caco-2 Permeability B 0,8013
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 Non-inhibitor
CYP450 2C9 Inhibitor Non-inhibitor
CYP450 2D6 Inhibitor Inhibitor
CYP450 2C19 Inhibitor Non-inhibitor
CYP450 3A4 Inhibitor 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 2,5211
hERG inhibition (predictor I) Weak inhibitor
hERG inhibition (predictor II) Inhibitor
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) 0,4834
Fish Toxicity High FHMT
Fish Toxicity (pLC50 mg/L) 1,8202
Acute Oral Toxicity III
Carcinogens Non-carcinogens
Honey Bee Toxicity Low HBT
Subcellular localization Lysosome
These data are only available for scientific research purposes.