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Ethylparaben

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: Ethylparaben
IUPAC Name: ethyl 4-hydroxybenzoate
Molecular Formula: C9H10O3
SMILES: CCOC(=O)C1=CC=C(C=C1)O
Inchi: 1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3
Inchi Key: NUVBSKCKDOMJSU-UHFFFAOYSA-N
Cas No: 9001-05--2

Functional Group

Drug Likeness

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

Cross References

PubChem: 8434
Zinc: ZINC1392
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 166.17
Mass (g/mol) 166.063
Molar Refractivity 44.55
Net Charge
HBD 1
HBA 3
Rt Bonds 3
Rings 1
TPSA 46.53
Hetero Atoms 3
Heavy Atoms 12
Aromatic Heavy Atoms 6
Melting Point (°C) 117
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.22
LogP 1.569
iLOGP 1.93
XLOGP3 2.47
WLOGP 1.57
MLOGP 1.64
ESOL Log S -2.60
ESOL Solubility (mg/ml) 0.419
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -3.09
Ali Solubility (mg/ml) 0.14
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.29
Silicos-IT Solubility (mg/ml) 0.84
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.56
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.649
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.256
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
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