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4-Ethylphenol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 4-Ethylphenol
IUPAC Name: 4-ethylphenol
Molecular Formula: C8H8O2
SMILES: CCC1=CC=C(C=C1)O
Inchi: 1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3
Inchi Key: HXDOZKJGKXYMEW-UHFFFAOYSA-N
Cas No: 123-07-9

Functional Group

Phenol

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 31242
Zinc: ZINC1690956
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 136.15
Mass (g/mol) 122.073
Molar Refractivity 38.32
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings 1
TPSA 26.30
Hetero Atoms 1
Heavy Atoms 10
Aromatic Heavy Atoms 6
Melting Point (°C) 45
Boiling Point (°C@760.00mm Hg) 218.00 to 219.00
Vapor Pressure (mmHg@25.00 °C) 0.083
Vapor Density (Air =1) 4.2
Fraction Csp3 0.12
LogP 1.955
iLOGP 1.68
XLOGP3 1.76
WLOGP 1.51
MLOGP 1.12
ESOL Log S -2.10
ESOL Solubility (mg/ml) 1.07
ESOL Solubility (mol/l) 0.008
ESOL Class: esol_class Soluble
Ali Log S -1.93
Ali Solubility (mg/ml) 1.6
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -2.44
Silicos-IT Solubility (mg/ml) 0.49
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.88
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.264
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.713
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
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