Name 1056634-68-4
Smile O=C(NCC#N)C4(=CC=C(C1(=NC(=NC=C1)NC3(=CC=C(N2(CCOCC2))C=C3)))C=C4)
Download kin-1056634-68-4.mol2, kin-1056634-68-4.pdbqt
TPSA 103,17
cLogS -4,795
MW 414,468
cLogP 2,5062
H-Acceptors 8
H-Donors 2
Ro5 violations 0
Druglikeness -1,8738
DrugScore 0,132076499091444
Mutagenic high
Tumorigenic high
Reproductive Effective none
Irritant none
Human Intestinal Absorption HIA+
Blood-Brain Barrier BBB+
Caco-2 Permeability Caco2-
Caco-2 Permeability B 1,0098
P-glycoprotein Substrate Non-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 Non-substrate
CYP450 1A2 Inhibitor Inhibitor
CYP450 2C9 Inhibitor 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 2,4336
hERG inhibition (predictor I) Weak inhibitor
hERG inhibition (predictor II) Inhibitor
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) 0,2084
Fish Toxicity Low FHMT
Fish Toxicity (pLC50 mg/L) 1,9513
Acute Oral Toxicity III
Carcinogens Non-carcinogens
Honey Bee Toxicity Low HBT
Subcellular localization Mitochondria
These data are only available for scientific research purposes.