Name 1009298-09-2
Smile O5(CC(N(C3(=NC2(=NC(C1(=CC(=C(OC)C=C1)CO))=CC=C2C(=N3)N4(C(COCC4)C))))CC5)C)
Download kin-1009298-09-2.mol2, kin-1009298-09-2.pdbqt
TPSA 93,07
cLogS -5,601
MW 465,552
cLogP 2,4865
H-Acceptors 9
H-Donors 1
Ro5 violations 0
Druglikeness 1,4071
DrugScore 0,470640755479456
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 1,0909
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 2,47
hERG inhibition (predictor I) Strong inhibitor
hERG inhibition (predictor II) Non-inhibitor
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) 0,6531
Fish Toxicity High FHMT
Fish Toxicity (pLC50 mg/L) 1,273
Acute Oral Toxicity III
Carcinogens Non-carcinogens
Honey Bee Toxicity Low HBT
Subcellular localization Mitochondria
These data are only available for scientific research purposes.