Molecule Name DB07846
DrugBank Groups Experimental
Cluster No 2241
Smiles O(C3(=CC1(=C(N(C)C2(C1(CC[N+]2([O-])C)C))C=C3)))C(O)=NC4(=C(C=CC=C4)CC)
Download mol2, pdbqt
TPSA 281,04
Non-H Atoms 28
Non-C/H Atoms 6
Metal-Atoms 0
Electronegative Atoms 6
Stereo Centers 3
Rotatable Bonds 4
Rings Closures 4
Small Rings 4
Aromatic Rings 2
Aromatic Atoms 12
sp3-Atoms 14
Symmetric atoms 0
cLogS -2,257
MW 381,474
cLogP 2,9535
HBA 6
HBD 1
Ro5 violations 0
Druglikeness -0,61372
DrugScore 0,334612241585794
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 -3,7106
Caco-2 Permeability 2 0,7559
Subcellular localization Plasma membrane
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 Low FHMT
Fish Toxicity (pLC50, mg/L) 1,0002
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) 0,7001
Honey Bee Toxicity Low HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity (LD50, mol/kg) 2,9821
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.