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Helional

Odors

Receptor Interaction

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2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Evidences:

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.

16539658

Jacquier V, Pick H, Vogel H. Characterization of an extended receptive ligand repertoire of the human olfactory receptor OR17-40 comprising structurally related compounds. J Neurochem. 2006 Apr;97(2):537-44. doi: 10.1111/j.1471-4159.2006.03771.x. 

17601748

Schmiedeberg K, Shirokova E, Weber HP, Schilling B, Meyerhof W, Krautwurst D. Structural determinants of odorant recognition by the human olfactory receptors OR1A1 and OR1A2. J Struct Biol. 2007 Sep;159(3):400-12. doi: 10.1016/j.jsb.2007.04.013.

19261596

Saito H, Chi Q, Zhuang H, Matsunami H, Mainland JD. Odor coding by a Mammalian receptor repertoire. Sci Signal. 2009 Mar 3;2(60):ra9. doi: 10.1126/scisignal.2000016.

20378596

Olsson P, Laska M. Human male superiority in olfactory sensitivity to the sperm attractant odorant bourgeonal. Chem Senses. 2010 Jun;35(5):427-32. doi: 10.1093/chemse/bjq030.

General Information

Common Name: Helional
IUPAC Name: 3-(1,3-benzodioxol-5-yl)-2-methylpropanal
Molecular Formula: C11H12O3
SMILES: CC(CC1=CC2=C(C=C1)OCO2)C=O
Inchi: 1S/C11H12O3/c1-8(6-12)4-9-2-3-10-11(5-9)14-7-13-10/h2-3,5-6,8H,4,7H2,1H3
Inchi Key: BOPPSUHPZARXTH-UHFFFAOYSA-N
Cas No: 1205-17-0

Functional Group

Aldehydes

Drug Likeness

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

Cross References

PubChem: 64805
Zinc: ZINC286584
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 192.21
Mass (g/mol) 192.079
Molar Refractivity 52.09
Net Charge
HBD
HBA 3
Rt Bonds 3
Rings 2
TPSA 35.53
Hetero Atoms 3
Heavy Atoms 14
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 282.00 to 284.00
Vapor Pressure (mmHg@25.00 °C) 0.003
Vapor Density (Air =1)
Fraction Csp3 0.36
LogP 1.793
iLOGP 2.13
XLOGP3 2.15
WLOGP 1.79
MLOGP 1.43
ESOL Log S -2.51
ESOL Solubility (mg/ml) 0.6
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -2.53
Ali Solubility (mg/ml) 0.57
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.94
Silicos-IT Solubility (mg/ml) 0.22
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) -5.95
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.747
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.326
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
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