Molecule Name DB00177
DrugBank Groups Approved
Cluster No 49
Smiles O=C(O)C(N(C(=O)CCCC)CC3(=CC=C(C2(=C(C=1(N=NNN=1))C=CC=C2))C=C3))C(C)C
Download mol2, pdbqt
TPSA 112,07
Non-H Atoms 32
Non-C/H Atoms 8
Metal-Atoms 0
Electronegative Atoms 8
Stereo Centers 1
Rotatable Bonds 10
Rings Closures 3
Small Rings 3
Aromatic Rings 3
Aromatic Atoms 17
sp3-Atoms 10
Symmetric atoms 3
cLogS -6,173
MW 435,526
cLogP 3,79
HBA 8
HBD 2
Ro5 violations 0
Druglikeness -7,2551
DrugScore 0,230560966686981
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 -3,7041
Caco-2 Permeability 2 0,2049
Subcellular localization Mitochondria
CYP450 2C9 Substrate Non-substrate
CYP450 2D6 Substrate Non-substrate
CYP450 3A4 Substrate Non-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 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) 1,3542
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) 0,6093
Honey Bee Toxicity Low HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity (LD50, mol/kg) 2,6518
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.