Molecule Name DB08129
DrugBank Groups Experimental
Cluster No 2417
Smiles FC(F)(F)C1(=CC(=CC=C1)C(O)CN)
Download mol2, pdbqt
TPSA 143,85
Non-H Atoms 14
Non-C/H Atoms 5
Metal-Atoms 0
Electronegative Atoms 5
Stereo Centers 1
Rotatable Bonds 3
Rings Closures 1
Small Rings 1
Aromatic Rings 1
Aromatic Atoms 6
sp3-Atoms 5
Symmetric atoms 2
cLogS -1,918
MW 205,178
cLogP 0,8728
HBA 2
HBD 2
Ro5 violations 0
Druglikeness -8,4452
DrugScore 0,478404068796483
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Blood-Brain Barrier BBB+
Human Intestinal Absorption HIA+
Caco-2 Permeability Caco2+
P-glycoprotein Substrate Non-substrate
P-glycoprotein Inhibitor Non-inhibitor
P-glycoprotein Inhibitor 2 Non-inhibitor
Renal Organic Cation Transporter Non-inhibitor
Aqueous solubility -1,5102
Caco-2 Permeability 2 0,8364
Subcellular localization Lysosome
CYP450 2C9 Substrate Non-substrate
CYP450 2D6 Substrate Non-substrate
CYP450 3A4 Substrate Non-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
Human Ether-a-go-go-Related Gene Inhibition Weak inhibitor
Human Ether-a-go-go-Related Gene Inhibition 2 Non-inhibitor
AMES Toxicity Non AMES toxic
Carcinogens Non-carcinogens
Fish Toxicity Low FHMT
Fish Toxicity (pLC50, mg/L) 2,1983
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) -0,2856
Honey Bee Toxicity Low HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity (LD50, mol/kg) 2,4014
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.