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Paradol

Odors

Receptor Interaction

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

General Information

Common Name: Paradol
IUPAC Name: 1-(4-hydroxy-3-methoxyphenyl)decan-3-one
Molecular Formula: C17H26O3
SMILES: CCCCCCCC(=O)CCC1=CC(=C(C=C1)O)OC
Inchi: 1S/C17H26O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h10,12-13,19H,3-9,11H2,1-2H3
Inchi Key: CZNLTCTYLMYLHL-UHFFFAOYSA-N
Cas No: 27113-22-0

Functional Group

Ketones

Drug Likeness

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

Cross References

PubChem: 94378
Zinc: ZINC38611992
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 278.39
Mass (g/mol) 278.188
Molar Refractivity 83.39
Net Charge
HBD 1
HBA 3
Rt Bonds 10
Rings 1
TPSA 46.53
Hetero Atoms 3
Heavy Atoms 20
Aromatic Heavy Atoms 6
Melting Point (°C) 31.00 to 33.00
Boiling Point (°C@760.00mm Hg) 406.00 to 408.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.59
LogP 4.263
iLOGP 3.65
XLOGP3 4.11
WLOGP 4.26
MLOGP 2.99
ESOL Log S -3.72
ESOL Solubility (mg/ml) 0.053
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.79
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -5.52
Silicos-IT Solubility (mg/ml) 0
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) -5.08
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.964
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.152
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0