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4-Hydroxycinnamic acid

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 4-Hydroxycinnamic acid
IUPAC Name: (E)-3-(4-hydroxyphenyl)prop-2-enoic acid
Molecular Formula: C10H12O
SMILES: C1=CC(=CC=C1C=CC(=O)O)O
Inchi: 1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
Inchi Key: NGSWKAQJJWESNS-ZZXKWVIFSA-N
Cas No: 501-98-4

Functional Group

Acid
Alcohols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 637542
Zinc: ZINC39811
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 148.20
Mass (g/mol) 164.047
Molar Refractivity 47.83
Net Charge -1
HBD
HBA 1
Rt Bonds 2
Rings 1
TPSA 9.23
Hetero Atoms 3
Heavy Atoms 11
Aromatic Heavy Atoms 6
Melting Point (°C) 214.00 
Boiling Point (°C@760.00mm Hg) 346.00 to 347.00
Vapor Pressure (mmHg@25.00 °C) 351
Vapor Density (Air =1)
Fraction Csp3 0.20
LogP 1.49
iLOGP 2.55
XLOGP3 3.30
WLOGP 2.62
MLOGP 2.67
ESOL Log S -3.11
ESOL Solubility (mg/ml) 0.115
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.17
Ali Solubility (mg/ml) 0.1
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.98
Silicos-IT Solubility (mg/ml) 0.16
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) -4.86
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.72
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.999
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
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