Name 101622-51-9
Smile OCCNC2(=NC(NCC1(=CC=CC=C1))=C3(N=CN(C3(=N2))C))
Download kin-101622-51-9.mol2, kin-101622-51-9.pdbqt
TPSA 87,89
cLogS -3,363
MW 298,349
cLogP 1,0243
H-Acceptors 7
H-Donors 3
Ro5 violations 0
Druglikeness 2,2784
DrugScore 0,832376912173483
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 0,2073
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 Low CYP Inhibitory Promiscuity
AMES Toxicity Non AMES toxic
Carcinogenicity (Three-class) Non-required
Biodegradation Not ready biodegradable
Rat Acute Toxicity 2,3779
hERG inhibition (predictor I) Strong inhibitor
hERG inhibition (predictor II) Non-inhibitor
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) 0,2652
Fish Toxicity Low FHMT
Fish Toxicity (pLC50 mg/L) 1,8836
Acute Oral Toxicity III
Carcinogens Non-carcinogens
Honey Bee Toxicity Low HBT
Subcellular localization Nucleus
These data are only available for scientific research purposes.