Smiles O=C(N)C1(=CN=CC=C1)
CAS number 98-92-0
Polar Surface Area 55,98
calculated LogS -0,91
Molweight 122,127
calculated LogP -0,254
H-Acceptors 3
H-Donors 1
Ro5 violations 0
Druglikeness -0,67966
DrugScore 0,3944619
Mutagenic high
Tumorigenic none
Reproductive Effective none
Irritant none
Fish Toxicity Low FHMT
Fish Toxicity2 2,7793
Rat Acute Toxicity 1,5739
Acute Oral Toxicity III
Caco-2 Permeability Caco2+
Caco-2 Permeability2 1,5052
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 -0,8178
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 Not 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 98-92-0