Smiles [S+](CC(=O)O)(C)C
CAS number 10132-50-0
Polar Surface Area 37,3
calculated LogS -1,533
Molweight 121,179
calculated LogP -0,3608
H-Acceptors 2
H-Donors 1
Ro5 violations 0
Druglikeness -3,0542
DrugScore 0,5107127
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Fish Toxicity High FHMT
Fish Toxicity2 3,1207
Rat Acute Toxicity 1,9986
Acute Oral Toxicity III
Caco-2 Permeability Caco2+
Caco-2 Permeability2 1,1718
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 Low TPT
Tetrahymena Pyriformis Toxicity2 -0,626
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 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 10132-50-0