Molecule Name DB09136
DrugBank Groups Approved
Cluster No 1109
Smiles S(=O)(=O)(O)C3(=C(C(=C1(C=CC(=N(CC)CC)C=C1))C2(=CC=C(N(CC)CC)C=C2))C=C(S(=O)(=O)O)C=C3)
Download mol2, pdbqt
TPSA 141,1
Non-H Atoms 37
Non-C/H Atoms 10
Metal-Atoms 0
Electronegative Atoms 10
Stereo Centers 0
Rotatable Bonds 9
Rings Closures 3
Small Rings 3
Aromatic Rings 2
Aromatic Atoms 12
sp3-Atoms 12
Symmetric atoms 10
cLogS -1,849
MW 545,699
cLogP -0,2267
HBA 8
HBD 2
Ro5 violations 1
Druglikeness -12,975
DrugScore 5,76557412370982E-02
Mutagenic high
Tumorigenic low
Reproductive Effective high
Irritant high
Blood-Brain Barrier BBB+
Human Intestinal Absorption HIA-
Caco-2 Permeability Caco2-
P-glycoprotein Substrate Substrate
P-glycoprotein Inhibitor Inhibitor
P-glycoprotein Inhibitor 2 Inhibitor
Renal Organic Cation Transporter Non-inhibitor
Aqueous solubility -3,7977
Caco-2 Permeability 2 0,156
Subcellular localization Plasma membrane
CYP450 2C9 Substrate Non-substrate
CYP450 2D6 Substrate Non-substrate
CYP450 3A4 Substrate Non-substrate
CYP450 1A2 Inhibitor Non-inhibitor
CYP450 2C9 Inhibitor Inhibitor
CYP450 2D6 Inhibitor Non-inhibitor
CYP450 2C19 Inhibitor Non-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 AMES toxic
Carcinogens Carcinogens
Fish Toxicity High FHMT
Fish Toxicity (pLC50, mg/L) 1,2389
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) 0,4572
Honey Bee Toxicity Low HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity (LD50, mol/kg) 2,4211
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.