Molecule Name DB13170
DrugBank Groups Approved
Cluster No 1229
Smiles S1(SCC(N=C(O)CN=C(O)C(N=C(O)C2(N=C(O)C(N=C(C(N=C(C(N=C(C(N=C(C(C1)N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N)CC(O)=N)CC(=O)O)CCC(=O)O)CSSC2)CCC(=O)O)CC(C)C)O)C(C)C)O)CC(O)=N)O)C(C)C)O)C))C(O)C)C(O)=NC(C(=O)O)CC(C)C)
Download mol2, pdbqt
TPSA 873,66
Non-H Atoms 113
Non-C/H Atoms 48
Metal-Atoms 0
Electronegative Atoms 48
Stereo Centers 16
Rotatable Bonds 28
Rings Closures 2
Small Rings 0
Aromatic Rings 0
Aromatic Atoms 0
sp3-Atoms 71
Symmetric atoms 4
cLogS -4,619
MW 1681,9
cLogP -9,2126
HBA 44
HBD 25
Ro5 violations 3
Druglikeness -3,175
DrugScore 0,165806664330512
Mutagenic none
Tumorigenic none
Reproductive Effective low
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 -2,7998
Caco-2 Permeability 2 -0,4501
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) 1,7053
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) 0,261
Honey Bee Toxicity Low HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity (LD50, mol/kg) 2,8424
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.