Smiles O=C(O)C(CCCCCCCC(=O)C=CCCCCCCC)CCCCCCC
CAS number 102791-30-0
Polar Surface Area 54,37
calculated LogS -6,253
Molweight 408,664
calculated LogP 9,0652
H-Acceptors 3
H-Donors 1
Ro5 violations 1
Druglikeness -25,422
DrugScore 0,1358936
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Fish Toxicity High FHMT
Fish Toxicity2 1,0952
Rat Acute Toxicity 2,0957
Acute Oral Toxicity III
Caco-2 Permeability Caco2+
Caco-2 Permeability2 1,0073
P-glycoprotein Substrate Non-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 1,175
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 Ready biodegradable
Carcinogens Non-carcinogens
Blood-Brain Barrier BBB+
CYP Inhibitory Promiscuity Low CYP Inhibitory Promiscuity
Honey Bee Toxicity High HBT
Renal Organic Cation Transporter Non-inhibitor
Carcinogenicity (Three-class) Non-required
Human Intestinal Absorption HIA+
Structure 102791-30-0