Smiles O=C1(C3(C(=CCC1C2(C(C(C(CCC(=C)C(C)C)C)CC2)(CCO)C))CC(O)CC3)(C))
CAS number 85700-73-8
Polar Surface Area 57,53
calculated LogS -5,471
Molweight 430,67
calculated LogP 6,4466
H-Acceptors 3
H-Donors 2
Ro5 violations 1
Druglikeness -10,869
DrugScore 0,0838969
Mutagenic none
Tumorigenic none
Reproductive Effective high
Irritant low
Fish Toxicity High FHMT
Fish Toxicity2 0,4649
Rat Acute Toxicity 2,7981
Acute Oral Toxicity III
Caco-2 Permeability Caco2+
Caco-2 Permeability2 1,4111
P-glycoprotein Substrate Substrate
P-glycoprotein Inhibitor Non-inhibitor
P-glycoprotein Inhibitor2 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 1,2497
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 Not 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 85700-73-8