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Propiconazole

Odors

No information available

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: Propiconazole
IUPAC Name: 1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
Molecular Formula: C15H17Cl2N3O2
SMILES: CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
Inchi: 1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3
Inchi Key: STJLVHWMYQXCPB-UHFFFAOYSA-N
Cas No: 60207-90-1

Functional Group

Drug Likeness

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

Cross References

PubChem: 43234
Zinc: ZINC43463
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 342.22
Mass (g/mol) 341.07
Molar Refractivity 84.57
Net Charge
HBD
HBA 4
Rt Bonds 5
Rings 3
TPSA 49.17
Hetero Atoms 7
Heavy Atoms 22
Aromatic Heavy Atoms 11
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 480
Vapor Pressure (mmHg@25.00 °C) 1
Vapor Density (Air =1)
Fraction Csp3 0.47
LogP 3.653
iLOGP 3.17
XLOGP3 3.50
WLOGP 3.55
MLOGP 3.08
ESOL Log S -4.21
ESOL Solubility (mg/ml) 0.021
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -4.22
Ali Solubility (mg/ml) 0.02
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -5.42
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.90
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.152
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.72
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 1