Name 1144068-46-1
Smile O=C(NC7(=CC=C(C3(=NC(N1(CC2(OC(C1)CC2)))=C4(C=NN(C4(=N3))C6(CCC5(OCCO5)(CC6)))))C=C7))NC
Download kin-1144068-46-1.mol2, kin-1144068-46-1.pdbqt
TPSA 115,66
cLogS -6,363
MW 519,604
cLogP 2,208
H-Acceptors 11
H-Donors 2
Ro5 violations 2
Druglikeness -0,3409
DrugScore 0,298167609355528
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 0,628
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 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 High CYP Inhibitory Promiscuity
AMES Toxicity Non AMES toxic
Carcinogenicity (Three-class) Non-required
Biodegradation Not ready biodegradable
Rat Acute Toxicity 2,5603
hERG inhibition (predictor I) Weak inhibitor
hERG inhibition (predictor II) Inhibitor
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) 0,4416
Fish Toxicity High FHMT
Fish Toxicity (pLC50 mg/L) 1,4259
Acute Oral Toxicity III
Carcinogens Non-carcinogens
Honey Bee Toxicity Low HBT
Subcellular localization Mitochondria
These data are only available for scientific research purposes.