Smiles O=C1(C(=C(OC(=C1C)C2(C3(C(=O)C(C)C(C23)C(C(=O)CC)=C)(C))(C))OC)C)
CAS number 99148-23-9
Polar Surface Area 69,67
calculated LogS -5,027
Molweight 372,459
calculated LogP 3,9419
H-Acceptors 5
H-Donors 0
Ro5 violations 0
Druglikeness -4,9518
DrugScore 0,1074114
Mutagenic high
Tumorigenic none
Reproductive Effective none
Irritant high
Fish Toxicity High FHMT
Fish Toxicity2 -1,1716
Rat Acute Toxicity 3,0986
Acute Oral Toxicity III
Caco-2 Permeability Caco2+
Caco-2 Permeability2 1,026
P-glycoprotein Substrate Substrate
P-glycoprotein Inhibitor 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 1,3071
AMES Toxicity Non AMES toxic
CYP450 3A4 Substrate Substrate
CYP450 3A4 Inhibitor Inhibitor
CYP450 2C19 Inhibitor 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 High CYP Inhibitory Promiscuity
Honey Bee Toxicity High HBT
Renal Organic Cation Transporter Non-inhibitor
Carcinogenicity (Three-class) Non-required
Human Intestinal Absorption HIA+
Structure 99148-23-9