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Diosphenol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Diosphenol
IUPAC Name: 2-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-one
Molecular Formula: C10H16O2
SMILES: CC1=C(C(=O)C(CC1)C(C)C)O
Inchi: 1S/C10H16O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h6,8,11H,4-5H2,1-3H3
Inchi Key: QSIMLPCPCXVYDD-UHFFFAOYSA-N
Cas No: 490-03-9

Functional Group

Alkene
Ketones

Drug Likeness

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

Cross References

PubChem: 79023
Zinc: ZINC14488027
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 168.23
Mass (g/mol) 168.115
Molar Refractivity 49.37
Net Charge
HBD 1
HBA 2
Rt Bonds 1
Rings 1
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C) 82.00 
Boiling Point (°C@760.00mm Hg) 233.00 
Vapor Pressure (mmHg@25.00 °C) 0.00031
Vapor Density (Air =1)
Fraction Csp3 0.70
LogP 2.454
iLOGP 2.29
XLOGP3 2.03
WLOGP 2.45
MLOGP 1.27
ESOL Log S -2.10
ESOL Solubility (mg/ml) 1.35
ESOL Solubility (mol/l) 0.008
ESOL Class: esol_class Soluble
Ali Log S -2.44
Ali Solubility (mg/ml) 0.61
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.80
Silicos-IT Solubility (mg/ml) 2.64
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.88
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.766
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.006
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