Name 112953-11-4
Smile O=C1(NC(O)C=3(C1=C7(C=2(N(C6(OC(N5(C=2C=3C4(=C5(C=CC=C4))))(C(OC)C(C6)NC)C))C8(=C7C=CC=C8)))))
Download kin-112953-11-4.mol2, kin-112953-11-4.pdbqt
TPSA 89,68
cLogS -6,45
MW 482,538
cLogP 4,2142
H-Acceptors 8
H-Donors 3
Ro5 violations 0
Druglikeness 5,0622
DrugScore 0,38826857371658
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 0,5344
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 Low CYP Inhibitory Promiscuity
AMES Toxicity Non AMES toxic
Carcinogenicity (Three-class) Non-required
Biodegradation Not ready biodegradable
Rat Acute Toxicity 2,5979
hERG inhibition (predictor I) Weak inhibitor
hERG inhibition (predictor II) Non-inhibitor
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) 0,5876
Fish Toxicity High FHMT
Fish Toxicity (pLC50 mg/L) 1,2014
Acute Oral Toxicity III
Carcinogens Non-carcinogens
Honey Bee Toxicity Low HBT
Subcellular localization Nucleus
These data are only available for scientific research purposes.