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Isopropylphenylbutanal

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Evidences:

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.

General Information

Common Name: Isopropylphenylbutanal
IUPAC Name: 3-(3-propan-2-ylphenyl)butanal
Molecular Formula: C13H18O
SMILES: CC(C)C1=CC(=CC=C1)C(C)CC=O
Inchi: 1S/C13H18O/c1-10(2)12-5-4-6-13(9-12)11(3)7-8-14/h4-6,8-11H,7H2,1-3H3
Inchi Key: OHRBQTOZYGEWCJ-UHFFFAOYSA-N
Cas No: 125109-85-5

Functional Group

Aldehydes

Drug Likeness

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

Cross References

PubChem: 86209
Zinc: ZINC5447551
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 190.28
Mass (g/mol) 190.136
Molar Refractivity 60.61
Net Charge
HBD
HBA 1
Rt Bonds 4
Rings 1
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 14
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 251.00 to 252.00
Vapor Pressure (mmHg@25.00 °C) 0.021
Vapor Density (Air =1)
Fraction Csp3 0.46
LogP 3.503
iLOGP 2.55
XLOGP3 3.07
WLOGP 3.50
MLOGP 3.25
ESOL Log S -3.01
ESOL Solubility (mg/ml) 0.187
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.10
Ali Solubility (mg/ml) 0.15
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.01
Silicos-IT Solubility (mg/ml) 0.02
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.28
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.922
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.35
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