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Probenecid

Odors

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Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Probenecid
IUPAC Name: 4-(dipropylsulfamoyl)benzoic acid
Molecular Formula: C13H19NO4S
SMILES: CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O
Inchi: 1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)
Inchi Key: DBABZHXKTCFAPX-UHFFFAOYSA-N
Cas No: 57-66-9

Functional Group

Drug Likeness

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

Cross References

PubChem: 4911
Zinc: ZINC1982
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 285.36
Mass (g/mol) 285.103
Molar Refractivity 73.43
Net Charge -1
HBD 1
HBA 5
Rt Bonds 7
Rings 1
TPSA 83.06
Hetero Atoms 6
Heavy Atoms 19
Aromatic Heavy Atoms 6
Melting Point (°C) 194-196
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.46
LogP 2.196
iLOGP 2.15
XLOGP3 3.21
WLOGP 3.28
MLOGP 1.75
ESOL Log S -3.40
ESOL Solubility (mg/ml) 0.113
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.63
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.42
Silicos-IT Solubility (mg/ml) 0.11
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -5.76
Bioavailability Score 0.56
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.069
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.726
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