Molecule Name DB07839
DrugBank Groups Experimental
Cluster No 2237
Smiles O=C(NCCNC1(=CC=C(OC)C=C1))C(NC=2(OC=3(C=CC=CC=3(N=2))))CC4(CCCCC4)
Download mol2, pdbqt
TPSA 352,04
Non-H Atoms 32
Non-C/H Atoms 7
Metal-Atoms 0
Electronegative Atoms 7
Stereo Centers 1
Rotatable Bonds 10
Rings Closures 4
Small Rings 4
Aromatic Rings 3
Aromatic Atoms 15
sp3-Atoms 12
Symmetric atoms 4
cLogS -5,843
MW 436,554
cLogP 4,0014
HBA 7
HBD 3
Ro5 violations 0
Druglikeness -0,28807
DrugScore 0,338045922185228
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 -3,4519
Caco-2 Permeability 2 0,7462
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 Inhibitor
CYP450 3A4 Inhibitor Non-inhibitor
CYP Inhibitory Promiscuity High CYP Inhibitory Promiscuity
Human Ether-a-go-go-Related Gene Inhibition Strong inhibitor
Human Ether-a-go-go-Related Gene Inhibition 2 Inhibitor
AMES Toxicity Non AMES toxic
Carcinogens Non-carcinogens
Fish Toxicity High FHMT
Fish Toxicity (pLC50, mg/L) 1,5238
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) 0,2851
Honey Bee Toxicity Low HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity (LD50, mol/kg) 2,3811
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.