Molecule Name DB07909
DrugBank Groups Experimental
Cluster No 2282
Smiles O=C(NCCCC(=O)O)C3(=CC=C(C2(C(O)CC(C1(=CC=CC=C1))CC2))C=C3)
Download mol2, pdbqt
TPSA 299,24
Non-H Atoms 28
Non-C/H Atoms 5
Metal-Atoms 0
Electronegative Atoms 5
Stereo Centers 3
Rotatable Bonds 7
Rings Closures 3
Small Rings 3
Aromatic Rings 2
Aromatic Atoms 12
sp3-Atoms 11
Symmetric atoms 4
cLogS -4,537
MW 381,47
cLogP 4,1663
HBA 5
HBD 3
Ro5 violations 0
Druglikeness 0,11
DrugScore 0,472114600471486
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 -3,7879
Caco-2 Permeability 2 0,3781
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) 1,6805
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) -0,1113
Honey Bee Toxicity Low HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity (LD50, mol/kg) 2,0055
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.