Molecule Name DB13143
DrugBank Groups Experimental
Cluster No 2831
Smiles O=C(O)C(C(C2(=CC=1(C(=CC(OC)=CC=1)C=C2)))CC)(C)C
Download mol2, pdbqt
TPSA 227,67
Non-H Atoms 21
Non-C/H Atoms 3
Metal-Atoms 0
Electronegative Atoms 3
Stereo Centers 1
Rotatable Bonds 5
Rings Closures 2
Small Rings 2
Aromatic Rings 2
Aromatic Atoms 10
sp3-Atoms 9
Symmetric atoms 1
cLogS -4,463
MW 286,37
cLogP 4,3876
HBA 3
HBD 1
Ro5 violations 0
Druglikeness -0,92823
DrugScore 0,249539446127531
Mutagenic none
Tumorigenic none
Reproductive Effective high
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 -4,476
Caco-2 Permeability 2 1,2115
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) 0,107
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) 1,9719
Honey Bee Toxicity High HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity (LD50, mol/kg) 2,6806
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.