Smiles O=C(C=CC1(=CC=CC=C1))C
CAS number 937-53-1
Polar Surface Area 17,07
calculated LogS -2,446
Molweight 146,188
calculated LogP 2,1516
H-Acceptors 1
H-Donors 0
Ro5 violations 0
Druglikeness -2,9875
DrugScore 0,1756052
Mutagenic none
Tumorigenic high
Reproductive Effective none
Irritant high
Fish Toxicity High FHMT
Fish Toxicity2 1,2271
Rat Acute Toxicity 1,8887
Acute Oral Toxicity III
Caco-2 Permeability Caco2+
Caco-2 Permeability2 2,0595
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 0,7816
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 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 937-53-1