SMILES CCc1ncnc(N2CCC(O)(CC)CC2)c1C#Cc1ccc(C)nc1
Download BDB-kin115622.mol2, BDB-kin115622.pdbqt
Total Surface Area 292
TPSA 62,14
cLogS -3,245
MW 350,464
cLogP 3,5756
H-Acceptors 5
H-Donors 1
Ro5 violations 0
Druglikeness 2,7801
DrugScore 0,754156277224702
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Human Intestinal Absorption HIA+
Blood-Brain Barrier BBB+
Caco-2 Permeability I Caco2+
Caco-2 Permeability II 1,3075
P-glycoprotein Substrate Substrate
P-glycoprotein Inhibitor I 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 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 2,8677
hERG inhibition (predictor I) Weak inhibitor
hERG inhibition (predictor II) Inhibitor
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) 0,4578
Fish Toxicity High FHMT
Fish Toxicity (pLC50 mg/L) 1,3716
Acute Oral Toxicity III
Carcinogens Non-carcinogens
Honey Bee Toxicity Low HBT
Subcellular localization Mitochondria
These data are only available for scientific research purposes.