Molecule Name DB07902
DrugBank Groups Experimental
Cluster No 2277
Smiles S1(C(=NC=C1)NC(=O)C2(=NC=CC=C2NC(=O)OC(C)(C)C))
Download mol2, pdbqt
TPSA 242,09
Non-H Atoms 22
Non-C/H Atoms 8
Metal-Atoms 0
Electronegative Atoms 8
Stereo Centers 0
Rotatable Bonds 5
Rings Closures 2
Small Rings 2
Aromatic Rings 2
Aromatic Atoms 11
sp3-Atoms 5
Symmetric atoms 2
cLogS -3,534
MW 320,372
cLogP 2,5386
HBA 7
HBD 2
Ro5 violations 0
Druglikeness -41,94
DrugScore 0,412707352948458
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Blood-Brain Barrier BBB-
Human Intestinal Absorption HIA+
Caco-2 Permeability Caco2-
P-glycoprotein Substrate Non-substrate
P-glycoprotein Inhibitor Inhibitor
P-glycoprotein Inhibitor 2 Non-inhibitor
Renal Organic Cation Transporter Non-inhibitor
Aqueous solubility -4,0085
Caco-2 Permeability 2 1,0802
Subcellular localization Mitochondria
CYP450 2C9 Substrate Non-substrate
CYP450 2D6 Substrate Non-substrate
CYP450 3A4 Substrate Non-substrate
CYP450 1A2 Inhibitor Inhibitor
CYP450 2C9 Inhibitor Inhibitor
CYP450 2D6 Inhibitor Non-inhibitor
CYP450 2C19 Inhibitor Inhibitor
CYP450 3A4 Inhibitor 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) 1,5471
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) 0,3882
Honey Bee Toxicity Low HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity (LD50, mol/kg) 2,5528
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.