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Mannose, D-

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Mannose, D-
IUPAC Name: 2,3,4,5,6-pentahydroxyhexanal
Molecular Formula: C6H12O6
SMILES: C(C(C(C(C(C=O)O)O)O)O)O
Inchi: 1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2
Inchi Key: GZCGUPFRVQAUEE-UHFFFAOYSA-N
Cas No: 45009-62-9

Functional Group

Drug Likeness

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

Cross References

PubChem: 24749
Zinc: ZINC3830679
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 180.16
Mass (g/mol) 180.063
Molar Refractivity 36.96
Net Charge
HBD 5
HBA 6
Rt Bonds 5
Rings 1
TPSA 118.22
Hetero Atoms 6
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C) 132
Boiling Point (°C@760.00mm Hg) 410.8
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.83
LogP -3.221
iLOGP -0.18
XLOGP3 -2.94
WLOGP -3.38
MLOGP -2.91
ESOL Log S 1.23
ESOL Solubility (mg/ml) 3030
ESOL Solubility (mol/l) 16.8
ESOL Class: esol_class Highly soluble
Ali Log S 1.02
Ali Solubility (mg/ml) 1870
Ali Solubility (mol/l) 10.4
Ali Class Highly soluble
Silicos-IT LogSw 2.45
Silicos-IT Solubility (mg/ml) 50500
Silicos-IT Solubility (mol/l) 281
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -9.49
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.312
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.619
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
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