Smiles O=C(O)C1(=CC=C(C)C=C1)
CAS number 99-94-5
Polar Surface Area 37,3
calculated LogS -1,973
Molweight 136,15
calculated LogP 1,4886
H-Acceptors 2
H-Donors 1
Ro5 violations 0
Druglikeness -1,8497
DrugScore 0,5433579
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Fish Toxicity High FHMT
Fish Toxicity2 2,7909
Rat Acute Toxicity 2,0173
Acute Oral Toxicity III
Caco-2 Permeability Caco2+
Caco-2 Permeability2 1,732
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 -0,1894
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 99-94-5