Molecule Name DB08867
DrugBank Groups Approved
Cluster No 499
Smiles O=C5(C=C3(C(=C2(C(C1(=CC=C(N(C)C)C=C1))CC4(C(O)(C(=O)C)CCC4(C2CC3))(C)))CC5))
Download mol2, pdbqt
TPSA 57,61
Non-H Atoms 32
Non-C/H Atoms 4
Metal-Atoms 0
Electronegative Atoms 4
Stereo Centers 5
Rotatable Bonds 3
Rings Closures 5
Small Rings 5
Aromatic Rings 1
Aromatic Atoms 6
sp3-Atoms 17
Symmetric atoms 3
cLogS -4,884
MW 433,59
cLogP 4,5713
HBA 4
HBD 1
Ro5 violations 0
Druglikeness 3,1009
DrugScore 0,182597218957973
Mutagenic none
Tumorigenic high
Reproductive Effective high
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 -3,6349
Caco-2 Permeability 2 1,5963
Subcellular localization Mitochondria
CYP450 2C9 Substrate Non-substrate
CYP450 2D6 Substrate Non-substrate
CYP450 3A4 Substrate Substrate
CYP450 1A2 Inhibitor Inhibitor
CYP450 2C9 Inhibitor Non-inhibitor
CYP450 2D6 Inhibitor Inhibitor
CYP450 2C19 Inhibitor 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 Non-inhibitor
AMES Toxicity Non AMES toxic
Carcinogens Non-carcinogens
Fish Toxicity High FHMT
Fish Toxicity (pLC50, mg/L) 0,6269
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) 0,8313
Honey Bee Toxicity High HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity (LD50, mol/kg) 2,753
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.