Molecule Name DB07815
DrugBank Groups Experimental
Cluster No 1
Smiles O=C3(OC45(C2(C1(CC(=C)C(C1)CC2)(C(C5(C3(C(O)CC4)C))C(=O)O))))
Download mol2, pdbqt
TPSA 215,5
Non-H Atoms 24
Non-C/H Atoms 5
Metal-Atoms 0
Electronegative Atoms 5
Stereo Centers 8
Rotatable Bonds 1
Rings Closures 5
Small Rings 7
Aromatic Rings 0
Aromatic Atoms 0
sp3-Atoms 18
Symmetric atoms 0
cLogS -3,337
MW 332,395
cLogP 1,1912
HBA 5
HBD 2
Ro5 violations 0
Druglikeness -1,9433
DrugScore 0,48196886293879
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 -2,5928
Caco-2 Permeability 2 0,7422
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) 0,443
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) 0,5463
Honey Bee Toxicity High HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity IV
Rat Acute Toxicity (LD50, mol/kg) 2,2992
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.