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Benzaldehyde

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high
Evidences:

11943806

Bozza T, Feinstein P, Zheng C, Mombaerts P. Odorant receptor expression defines functional units in the mouse olfactory system. J Neurosci. 2002 Apr 15;22(8):3033-43. doi: 10.1523/JNEUROSCI.22-08-03033.2002

15647465

Sanz G, Schlegel C, Pernollet JC, Briand L. Comparison of odorant specificity of two human olfactory receptors from different phylogenetic classes and evidence for antagonism. Chem Senses. 2005 Jan;30(1):69-80. doi: 10.1093/chemse/bji002.

19923288

Oka Y, Takai Y, Touhara K. Nasal airflow rate affects the sensitivity and pattern of glomerular odorant responses in the mouse olfactory bulb. J Neurosci. 2009 Sep 30;29(39):12070-8. doi: 10.1523/JNEUROSCI.1415-09.2009.

26221959

Harini K, Sowdhamini R. Computational Approaches for Decoding Select Odorant-Olfactory Receptor Interactions Using Mini-Virtual Screening. PLoS One. 2015 Jul 29;10(7):e0131077. doi: 10.1371/journal.pone.0131077.

View

Modena D, Trentini M, Corsini M, Bombaci A, Giorgetti A. OlfactionDB: A Database of Olfactory Receptors and Their Ligands. Adv. In Life Sci. 2011, 1:1-5. doi: 10.5923/j.als.20110101.01

General Information

Common Name: Benzaldehyde
IUPAC Name: benzaldehyde
Molecular Formula: C7H6O
SMILES: C1=CC=C(C=C1)C=O
Inchi: 1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
Inchi Key: HUMNYLRZRPPJDN-UHFFFAOYSA-N
Cas No: 100-52-7

Functional Group

Aldehydes

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 240
Zinc: ZINC895145
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 106.12
Mass (g/mol) 106.042
Molar Refractivity 31.83
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings 1
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 8
Aromatic Heavy Atoms 6
Melting Point (°C) -26.00 to -25.00
Boiling Point (°C@760.00mm Hg) 170.00 to 171.00
Vapor Pressure (mmHg@25.00 °C) 1.27
Vapor Density (Air =1) 3.7
Fraction Csp3 0.00
LogP 1.499
iLOGP 1.36
XLOGP3 1.48
WLOGP 1.50
MLOGP 1.45
ESOL Log S -1.92
ESOL Solubility (mg/ml) 1.28
ESOL Solubility (mol/l) 0.012
ESOL Class: esol_class Very soluble
Ali Log S -1.45
Ali Solubility (mg/ml) 3.8
Ali Solubility (mol/l) 0.04
Ali Class Very soluble
Silicos-IT LogSw -2.28
Silicos-IT Solubility (mg/ml) 0.56
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) -5.90
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.393
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.81
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