Name 120685-11-2
Smile O=C1(NCC=3(C1=C8(C=2(N(C6(OC(N5(C=2C=3C4(=C5(C=CC=C4))))(C(OC)C(C6)N(C(=O)C7(=CC=CC=C7))C)C))C9(=C8C=CC=C9)))))
Download kin-120685-11-2.mol2, kin-120685-11-2.pdbqt
TPSA 77,73
cLogS -7,859
MW 570,647
cLogP 6,2066
H-Acceptors 8
H-Donors 1
Ro5 violations 2
Druglikeness 5,4432
DrugScore 0,210294044396854
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 0,9543
P-glycoprotein Substrate Substrate
P-glycoprotein Inhibitor I Inhibitor
P-glycoprotein Inhibitor II 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 2,6354
hERG inhibition (predictor I) Weak inhibitor
hERG inhibition (predictor II) Non-inhibitor
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) 0,3575
Fish Toxicity High FHMT
Fish Toxicity (pLC50 mg/L) 1,1236
Acute Oral Toxicity III
Carcinogens Non-carcinogens
Honey Bee Toxicity Low HBT
Subcellular localization Lysosome
These data are only available for scientific research purposes.