Smiles O(O)C(C(=C)CCCC(CCCC(CCCC(C)C)C)C)CO
CAS number 100605-81-0
Polar Surface Area 49,69
calculated LogS -4,726
Molweight 328,535
calculated LogP 6,6682
H-Acceptors 3
H-Donors 2
Ro5 violations 1
Druglikeness -6,5403
DrugScore 0,0494331
Mutagenic low
Tumorigenic high
Reproductive Effective high
Irritant low
Fish Toxicity High FHMT
Fish Toxicity2 1,6452
Rat Acute Toxicity 2,0091
Acute Oral Toxicity III
Caco-2 Permeability Caco2-
Caco-2 Permeability2 0,4824
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 0,8048
AMES Toxicity Non AMES toxic
CYP450 3A4 Substrate 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 100605-81-0