Molecule Name DB08072
DrugBank Groups Experimental
Cluster No 2113
Smiles ClC1(=C(OCCN)C(Cl)=CC(=C1)C(=O)NC2(=CC(OC(C)C)=CC=C2))
Download mol2, pdbqt
TPSA 286,13
Non-H Atoms 25
Non-C/H Atoms 7
Metal-Atoms 0
Electronegative Atoms 7
Stereo Centers 0
Rotatable Bonds 7
Rings Closures 2
Small Rings 2
Aromatic Rings 2
Aromatic Atoms 12
sp3-Atoms 8
Symmetric atoms 4
cLogS -5,183
MW 383,274
cLogP 3,7265
HBA 5
HBD 2
Ro5 violations 0
Druglikeness -1,1127
DrugScore 0,364019879952613
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Blood-Brain Barrier BBB+
Human Intestinal Absorption HIA+
Caco-2 Permeability Caco2+
P-glycoprotein Substrate Substrate
P-glycoprotein Inhibitor Non-inhibitor
P-glycoprotein Inhibitor 2 Non-inhibitor
Renal Organic Cation Transporter Non-inhibitor
Aqueous solubility -4,4144
Caco-2 Permeability 2 1,3036
Subcellular localization Mitochondria
CYP450 2C9 Substrate Non-substrate
CYP450 2D6 Substrate Non-substrate
CYP450 3A4 Substrate Substrate
CYP450 1A2 Inhibitor 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
Human Ether-a-go-go-Related Gene Inhibition Weak inhibitor
Human Ether-a-go-go-Related Gene Inhibition 2 Inhibitor
AMES Toxicity Non AMES toxic
Carcinogens Non-carcinogens
Fish Toxicity High FHMT
Fish Toxicity (pLC50, mg/L) 0,7838
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) 0,4048
Honey Bee Toxicity Low HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity (LD50, mol/kg) 2,1965
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.