Molecule Name DB07825
DrugBank Groups Experimental
Cluster No 1751
Smiles O=C2(N(C1(=CC=C(C(=O)C)C=C1))CC(C2)C(=O)O)
Download mol2, pdbqt
TPSA 181,94
Non-H Atoms 18
Non-C/H Atoms 5
Metal-Atoms 0
Electronegative Atoms 5
Stereo Centers 1
Rotatable Bonds 3
Rings Closures 2
Small Rings 2
Aromatic Rings 1
Aromatic Atoms 6
sp3-Atoms 5
Symmetric atoms 2
cLogS -2,639
MW 247,249
cLogP 0,4486
HBA 5
HBD 1
Ro5 violations 0
Druglikeness 2,5845
DrugScore 0,430759457284756
Mutagenic high
Tumorigenic none
Reproductive Effective none
Irritant low
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 -2,0937
Caco-2 Permeability 2 0,9795
Subcellular localization Mitochondria
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
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 High FHMT
Fish Toxicity (pLC50, mg/L) 1,5705
Tetrahymena Pyriformis Toxicity Low TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) -0,2982
Honey Bee Toxicity Low HBT
Biodegradation Ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity (LD50, mol/kg) 2,3891
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.