SMILES C=CC(N(CCC1)C[C@H]1n(c1ncnc(N)c11)nc1-c(cc1)ccc1Oc1ccccc1)=O
Download 1774.mol2, BDB-kin1774.pdbqt
Total Surface Area 338,01
TPSA 99,16
cLogS -6,321
MW 440,506
cLogP 3,6932
H-Acceptors 8
H-Donors 1
Ro5 violations 0
Druglikeness -2,4084
DrugScore 7,51497370871527E-02
Mutagenic high
Tumorigenic low
Reproductive Effective low
Irritant low
Human Intestinal Absorption HIA+
Blood-Brain Barrier BBB+
Caco-2 Permeability I Caco2-
Caco-2 Permeability II 1,1014
P-glycoprotein Substrate Substrate
P-glycoprotein Inhibitor I Inhibitor
P-glycoprotein Inhibitor II Inhibitor
Renal Organic Cation Transporter Inhibitor
CYP450 2C9 Substrate Non-substrate
CYP450 2D6 Substrate Non-substrate
CYP450 3A4 Substrate Substrate
CYP450 1A2 Inhibitor Non-inhibitor
CYP450 2C9 Inhibitor Inhibitor
CYP450 2D6 Inhibitor Non-inhibitor
CYP450 2C19 Inhibitor 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 2,5713
hERG inhibition (predictor I) Weak inhibitor
hERG inhibition (predictor II) Non-inhibitor
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) 0,4712
Fish Toxicity High FHMT
Fish Toxicity (pLC50 mg/L) 1,1709
Acute Oral Toxicity III
Carcinogens Non-carcinogens
Honey Bee Toxicity Low HBT
Subcellular localization Mitochondria
These data are only available for scientific research purposes.