Molecule Name DB00220
DrugBank Groups Approved
Cluster No 86
Smiles S(C1(=CC=CC=C1))CC(NC(=O)C2(=C(C(O)=CC=C2)C))C(O)CN3(C(C(=O)NC(C)(C)C)CC4(CCCCC4(C3)))
Download mol2, pdbqt
TPSA 127,2
Non-H Atoms 40
Non-C/H Atoms 8
Metal-Atoms 0
Electronegative Atoms 8
Stereo Centers 5
Rotatable Bonds 10
Rings Closures 4
Small Rings 4
Aromatic Rings 2
Aromatic Atoms 12
sp3-Atoms 22
Symmetric atoms 4
cLogS -5,587
MW 567,792
cLogP 4,4556
HBA 7
HBD 4
Ro5 violations 1
Druglikeness 0,6687
DrugScore 0,30078377805643
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 Inhibitor
P-glycoprotein Inhibitor 2 Inhibitor
Renal Organic Cation Transporter Non-inhibitor
Aqueous solubility -3,4987
Caco-2 Permeability 2 0,5638
Subcellular localization Mitochondria
CYP450 2C9 Substrate Non-substrate
CYP450 2D6 Substrate 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 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 Inhibitor
AMES Toxicity Non AMES toxic
Carcinogens Non-carcinogens
Fish Toxicity High FHMT
Fish Toxicity (pLC50, mg/L) 1,4011
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) 0,3431
Honey Bee Toxicity Low HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity (LD50, mol/kg) 2,4704
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.