Smiles SCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CS)CC1(=CC=C(O)C=C1))C(CC)C)CO)CC(=O)N)C(=O)N2(C(C(=O)NC(C(=O)NCC(=O)N)CCC(=O)N)CCC2)
CAS number 10052-67-2
Polar Surface Area 497,36
calculated LogS -3,546
Molweight 983,135
calculated LogP -6,6836
H-Acceptors 25
H-Donors 13
Ro5 violations 3
Druglikeness 4,7353
DrugScore 0,4520452
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Fish Toxicity High FHMT
Fish Toxicity2 1,7543
Rat Acute Toxicity 2,8321
Acute Oral Toxicity III
Caco-2 Permeability Caco2-
Caco-2 Permeability2 0,1231
P-glycoprotein Substrate Substrate
P-glycoprotein Inhibitor Non-inhibitor
P-glycoprotein Inhibitor2 Non-inhibitor
Human Ether-a-go-go-Related Gene Inhibition Weak inhibitor
Human Ether-a-go-go-Related Gene Inhibition2 Non-inhibitor
CYP450 2C9 Substrate Non-substrate
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity2 0,1709
AMES Toxicity Non AMES toxic
CYP450 3A4 Substrate Non-substrate
CYP450 3A4 Inhibitor Non-inhibitor
CYP450 2C19 Inhibitor Non-inhibitor
CYP450 2C9 Inhibitor Non-inhibitor
CYP450 2D6 Inhibitor Non-inhibitor
CYP450 1A2 Inhibitor Non-inhibitor
CYP450 2D6 Substrate Non-substrate
Biodegradation Not ready biodegradable
Carcinogens Non-carcinogens
Blood-Brain Barrier BBB-
CYP Inhibitory Promiscuity Low CYP Inhibitory Promiscuity
Honey Bee Toxicity Low HBT
Renal Organic Cation Transporter Non-inhibitor
Carcinogenicity (Three-class) Non-required
Human Intestinal Absorption HIA+
Structure 10052-67-2