Smiles O=C1(OC(C)C4(C1C3(C(OC(=O)C)CC5(C2(C(C(CCC2)(CC)C)CCC5(C3CC4O)(C))(C)))(C)))
CAS number 99631-23-9
Polar Surface Area 72,83
calculated LogS -5,885
Molweight 474,679
calculated LogP 4,8522
H-Acceptors 5
H-Donors 1
Ro5 violations 0
Druglikeness -2,0618
DrugScore 0,2176007
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Fish Toxicity High FHMT
Fish Toxicity2 0,3377
Rat Acute Toxicity 2,6703
Acute Oral Toxicity III
Caco-2 Permeability Caco2-
Caco-2 Permeability2 0,7564
P-glycoprotein Substrate Substrate
P-glycoprotein Inhibitor 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 1,4303
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 99631-23-9