SMILES CCc1ncnc(N2CCC(F)(F)CC2)c1C#Cc1ccc(N)nc1
Download BDB-kin115631.mol2, BDB-kin115631.pdbqt
Total Surface Area 268,59
TPSA 67,93
cLogS -3,946
MW 343,38
cLogP 3,0907
H-Acceptors 5
H-Donors 1
Ro5 violations 0
Druglikeness -7,7508
DrugScore 0,380480406160871
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 0,6274
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 Non-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 2,8153
hERG inhibition (predictor I) Weak inhibitor
hERG inhibition (predictor II) Inhibitor
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) 0,6532
Fish Toxicity High FHMT
Fish Toxicity (pLC50 mg/L) 1,5024
Acute Oral Toxicity II
Carcinogens Non-carcinogens
Honey Bee Toxicity Low HBT
Subcellular localization Lysosome
These data are only available for scientific research purposes.