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Cyproconazole

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Cyproconazole
IUPAC Name: 2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol
Molecular Formula: C15H18ClN3O
SMILES: CC(C1CC1)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O
Inchi: 1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3
Inchi Key: UFNOUKDBUJZYDE-UHFFFAOYSA-N
Cas No: 94361-06-5

Functional Group

Drug Likeness

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

Cross References

PubChem: 86132
Zinc: ZINC2383069
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 291.78
Mass (g/mol) 291.114
Molar Refractivity 78.55
Net Charge
HBD 1
HBA 3
Rt Bonds 5
Rings 3
TPSA 50.94
Hetero Atoms 5
Heavy Atoms 20
Aromatic Heavy Atoms 11
Melting Point (°C) 107.5
Boiling Point (°C@760.00mm Hg) 479.13
Vapor Pressure (mmHg@25.00 °C) 2.59
Vapor Density (Air =1)
Fraction Csp3 0.47
LogP 2.865
iLOGP 2.43
XLOGP3 2.90
WLOGP 2.69
MLOGP 2.73
ESOL Log S -3.55
ESOL Solubility (mg/ml) 0.082
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.63
Ali Solubility (mg/ml) 0.07
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.08
Silicos-IT Solubility (mg/ml) 0.02
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) -6.02
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.91
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.938
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
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