Smiles S(=O)(=O)(OC1(CC(NCC1)C(=O)O))O
CAS number 99694-77-6
Polar Surface Area 121,31
calculated LogS 0,567
Molweight 225,22
calculated LogP -4,7374
H-Acceptors 7
H-Donors 3
Ro5 violations 0
Druglikeness -0,16687
DrugScore 0,7148029
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Fish Toxicity Low FHMT
Fish Toxicity2 1,9425
Rat Acute Toxicity 2,2083
Acute Oral Toxicity III
Caco-2 Permeability Caco2-
Caco-2 Permeability2 -0,2789
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 -0,0475
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 Low HBT
Renal Organic Cation Transporter Non-inhibitor
Carcinogenicity (Three-class) Non-required
Human Intestinal Absorption HIA+
Structure 99694-77-6