Molecule Name DB07814
DrugBank Groups Experimental
Cluster No 1
Smiles O=C1(OC25(C=CC(C1(C5(C(C(=O)O)C34(C2CCC(C3)(O)C(C4)=C)))C)O))
Download mol2, pdbqt
TPSA 218,74
Non-H Atoms 25
Non-C/H Atoms 6
Metal-Atoms 0
Electronegative Atoms 6
Stereo Centers 8
Rotatable Bonds 1
Rings Closures 5
Small Rings 7
Aromatic Rings 0
Aromatic Atoms 0
sp3-Atoms 17
Symmetric atoms 0
cLogS -2,659
MW 346,378
cLogP 0,0924
HBA 6
HBD 3
Ro5 violations 0
Druglikeness -1,7675
DrugScore 0,508483025052042
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 -1,9024
Caco-2 Permeability 2 0,8106
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) 0,3376
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) 0,4084
Honey Bee Toxicity High HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity IV
Rat Acute Toxicity (LD50, mol/kg) 1,7712
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.