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Icaridin

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Icaridin
IUPAC Name: butan-2-yl 2-(2-hydroxyethyl)piperidine-1-carboxylate
Molecular Formula: C12H23NO3
SMILES: CCC(C)OC(=O)N1CCCCC1CCO
Inchi: 1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3
Inchi Key: QLHULAHOXSSASE-UHFFFAOYSA-N
Cas No: 119515-38-7

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 0

Cross References

PubChem: 125098
Zinc: ZINC5922357
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 229.32
Mass (g/mol) 229.168
Molar Refractivity 67.33
Net Charge
HBD 1
HBA 3
Rt Bonds 6
Rings 1
TPSA 49.77
Hetero Atoms 4
Heavy Atoms 16
Aromatic Heavy Atoms 0
Melting Point (°C) < -170
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.92
LogP 2.158
iLOGP 2.72
XLOGP3 2.04
WLOGP 1.78
MLOGP 1.44
ESOL Log S -2.15
ESOL Solubility (mg/ml) 1.62
ESOL Solubility (mol/l) 0.007
ESOL Class: esol_class Soluble
Ali Log S -2.71
Ali Solubility (mg/ml) 0.44
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.53
Silicos-IT Solubility (mg/ml) 6.72
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.25
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.779
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.393
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0