Molecule Name DB07991
DrugBank Groups Experimental
Cluster No 2333
Smiles O=C(NC(CCC1(=CC=C(O)C=C1))C)CC2(=C(NC3(=C2C=CC=C3))C4(=CC=CC=C4))
Download mol2, pdbqt
TPSA 318,55
Non-H Atoms 30
Non-C/H Atoms 4
Metal-Atoms 0
Electronegative Atoms 4
Stereo Centers 1
Rotatable Bonds 7
Rings Closures 4
Small Rings 4
Aromatic Rings 4
Aromatic Atoms 21
sp3-Atoms 6
Symmetric atoms 4
cLogS -5,676
MW 398,504
cLogP 5,2023
HBA 4
HBD 3
Ro5 violations 1
Druglikeness 3,6912
DrugScore 0,254427646525111
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 Inhibitor
Renal Organic Cation Transporter Non-inhibitor
Aqueous solubility -3,9373
Caco-2 Permeability 2 1,0933
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 Non-inhibitor
CYP450 2C19 Inhibitor Inhibitor
CYP450 3A4 Inhibitor Inhibitor
CYP Inhibitory Promiscuity High 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) 0,8365
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) 0,6367
Honey Bee Toxicity Low HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity (LD50, mol/kg) 2,5155
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.