Page 
 of 463701
Molecule-Name MolPort-047-408-267
Download mol2, pdbqt
SMILES COC1=CC=C(CCNC(=O)CN2C(=O)N(CC(=O)NCC3=C(Cl)C=C(Cl)C=C3)C(=O)C3=CC=CC=C23)C=C1OC
Total-Surface-Area 437,96
TPSA 117,28
Rotatable-Bonds 11
Aromatic-Rings 3
cLogS -5,917
MW 599,469
cLogP 3,6289
H-Acceptors 10
H-Donors 2
Ro5-violations 1
Druglikeness 4,0483
DrugScore 0,3529992
Mutagenic none
Tumorigenic none
Reproductive-Effective none
Irritant none
Rat-Acute-Toxicity 2,1816
Caco-2-Permeability-B 0,7574
Tetrahymena-pyriformis-Toxicity-B 0,6047
Fish-Toxicity-B 1,4612
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 Mitochondria
Carcinogenicity (Three-class) Non-required
CYP450 1A2 Inhibitor Non-inhibitor
Tetrahymena Pyriformis Toxicity High TPT
CYP450 2D6 Substrate Non-substrate
P-glycoprotein Inhibitor Inhibitor
P-glycoprotein Substrate Substrate
Human Ether-a-go-go-Related Gene Inhibition B Inhibitor
Page 
 of 463701
These data are only available for scientific research purposes.