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Oryzalin

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Oryzalin
IUPAC Name: 4-(dipropylamino)-3,5-dinitrobenzenesulfonamide
Molecular Formula: C12H18N4O6S
SMILES: CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-]
Inchi: 1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)
Inchi Key: UNAHYJYOSSSJHH-UHFFFAOYSA-N
Cas No: 19044-88-3

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 1
Egan Violations 1
Muegge Violations 1

Cross References

PubChem: 29393
Zinc: ZINC5733096
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 346.36
Mass (g/mol) 346.095
Molar Refractivity 88.52
Net Charge
HBD 1
HBA 7
Rt Bonds 8
Rings 1
TPSA 163.42
Hetero Atoms 11
Heavy Atoms 23
Aromatic Heavy Atoms 6
Melting Point (°C) 141
Boiling Point (°C@760.00mm Hg) 514
Vapor Pressure (mmHg@25.00 °C) 9.75
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 1.777
iLOGP 0.81
XLOGP3 3.73
WLOGP 2.86
MLOGP -0.26
ESOL Log S -4.00
ESOL Solubility (mg/ml) 0.034
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -6.85
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -2.42
Silicos-IT Solubility (mg/ml) 1.33
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -5.76
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.926
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 2.91
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0