SMILES CC(C(N(C)C(NC=N1C[C@@H](CO)O)=C2C1=O)=O)=C2Nc(ccc(Br)c1)c1F
Download 1713.mol2, BDB-kin1713.pdbqt
Total Surface Area 294,55
TPSA 114,26
cLogS -3,949
MW 454,275
cLogP 1,3119
H-Acceptors 8
H-Donors 4
Ro5 violations 0
Druglikeness 3,1334
DrugScore 0,687770562308847
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Human Intestinal Absorption HIA+
Blood-Brain Barrier BBB-
Caco-2 Permeability I Caco2-
Caco-2 Permeability II 0,0682
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 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 2,2186
hERG inhibition (predictor I) Weak inhibitor
hERG inhibition (predictor II) Inhibitor
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) 0,4765
Fish Toxicity Low FHMT
Fish Toxicity (pLC50 mg/L) 1,4808
Acute Oral Toxicity III
Carcinogens Non-carcinogens
Honey Bee Toxicity Low HBT
Subcellular localization Nucleus
These data are only available for scientific research purposes.