Molecule Name DB00091
DrugBank Groups Approved
Cluster No 4
Smiles O=C1(N(C(C(=O)NC(C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C)C(C(NC(C(NC(C(N(C(C(N(C(C(N(C1C(C)C)C)=O)CC(C)C)C)=O)CC(C)C)C)=O)C)=O)C)=O)CC(C)C)C(C)C)CC(C)C)C)C)CC)C(O)C(CC=CC)C)C)
Download mol2, pdbqt
TPSA 278,8
Non-H Atoms 85
Non-C/H Atoms 23
Metal-Atoms 0
Electronegative Atoms 23
Stereo Centers 12
Rotatable Bonds 15
Rings Closures 1
Small Rings 0
Aromatic Rings 0
Aromatic Atoms 0
sp3-Atoms 50
Symmetric atoms 6
cLogS -4,026
MW 1202,63
cLogP 2,9037
HBA 23
HBD 5
Ro5 violations 2
Druglikeness 6,7856
DrugScore 0,407723448952228
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 Inhibitor
P-glycoprotein Inhibitor 2 Non-inhibitor
Renal Organic Cation Transporter Non-inhibitor
Aqueous solubility -1,7659
Caco-2 Permeability 2 0,1822
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 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 High FHMT
Fish Toxicity (pLC50, mg/L) 1,8635
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) 0,2444
Honey Bee Toxicity Low HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity (LD50, mol/kg) 2,8788
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.