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Alginic acid

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Alginic acid
IUPAC Name: 6-(2-carboxy-4,5-dihydroxy-6-methoxyoxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
Molecular Formula: C14H22O13
SMILES: COC1C(C(C(OC1C(=O)O)OC2C(C(C(OC2C(=O)O)OC)O)O)O)O
Inchi: 1S/C14H22O13/c1-23-7-3(15)6(18)14(27-9(7)11(19)20)25-8-4(16)5(17)13(24-2)26-10(8)12(21)22/h3-10,13-18H,1-2H3,(H,19,20)(H,21,22)
Inchi Key: GKFPPCXIBHQRQT-UHFFFAOYSA-N
Cas No: 9005-34-9

Functional Group

Drug Likeness

Name Value
Lipinski Violations 2
Ghose Violations 1
Veber Violations 1
Egan Violations 1
Muegge Violations 4

Cross References

PubChem: 6850754
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 398.32
Mass (g/mol) 398.106
Molar Refractivity 78.80
Net Charge
HBD 6
HBA 13
Rt Bonds 6
Rings 2
TPSA 201.67
Hetero Atoms
Heavy Atoms 27
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.86
LogP
iLOGP -0.40
XLOGP3 -3.72
WLOGP -3.90
MLOGP -3.96
ESOL Log S 0.43
ESOL Solubility (mg/ml) 1070
ESOL Solubility (mol/l) 2.69
ESOL Class: esol_class Highly soluble
Ali Log S 0.07
Ali Solubility (mg/ml) 472
Ali Solubility (mol/l) 1.19
Ali Class Highly soluble
Silicos-IT LogSw 3.80
Silicos-IT Solubility (mg/ml) 2510000
Silicos-IT Solubility (mol/l) 6310
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -11.37
Bioavailability Score 0.11
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.755
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.723
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 1
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