of 463701
Molecule-Name MolPort-047-408-265
Download mol2, pdbqt
SMILES CC1=CC(C)=C(NC(=O)CN2C(=O)N(CC(=O)NCC3=C(Cl)C=C(Cl)C=C3)C(=O)C3=CC=CC=C23)C(C)=C1
Total-Surface-Area 402,7
TPSA 98,82
Rotatable-Bonds 7
Aromatic-Rings 3
cLogS -6,985
MW 553,444
cLogP 4,6611
H-Acceptors 8
H-Donors 2
Ro5-violations 1
Druglikeness 3,8755
DrugScore 0,2954178
Mutagenic none
Tumorigenic none
Reproductive-Effective none
Irritant none
Rat-Acute-Toxicity 2,2726
Caco-2-Permeability-B 0,7712
Tetrahymena-pyriformis-Toxicity-B 0,6922
Fish-Toxicity-B 1,5234
Caco-2-Permeability Caco2-
Blood-Brain-Barrier BBB+
Human-Intestinal-Absorption HIA+
Fish-Toxicity High FHMT
Acute-Oral-Toxicity III
P-glycoprotein-Inhibitor-B Non-inhibitor
CYP450-2C9-Substrate Non-substrate
Human-Ether-a-go-go-Related-Gene-Inhibition Weak inhibitor
CYP450-3A4-Substrate Substrate
AMES Toxicity Non AMES toxic
CYP450 3A4 Inhibitor Inhibitor
CYP450 2C19 Inhibitor Non-inhibitor
CYP450 2C9 Inhibitor Inhibitor
Biodegradation Not ready biodegradable
CYP450 2D6 Inhibitor Non-inhibitor
Carcinogens Non-carcinogens
CYP Inhibitory Promiscuity High CYP Inhibitory Promiscuity
Honey Bee Toxicity Low HBT
Renal Organic Cation Transporter Non-inhibitor
Subcellular localization Nucleus
Carcinogenicity (Three-class) Non-required
CYP450 1A2 Inhibitor Non-inhibitor
Tetrahymena Pyriformis Toxicity High TPT
CYP450 2D6 Substrate Non-substrate
P-glycoprotein Inhibitor Non-inhibitor
P-glycoprotein Substrate Substrate
Human Ether-a-go-go-Related Gene Inhibition B Inhibitor
 of 463701
These data are only available for scientific research purposes.