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Erythorbic acid

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Erythorbic acid
IUPAC Name: (2R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
Molecular Formula: C6H8O6
SMILES: C([C@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O
Inchi: 1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5-/m1/s1
Inchi Key: CIWBSHSKHKDKBQ-DUZGATOHSA-N
Cas No: 89-65-6

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 54675810
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 176.12
Mass (g/mol) 176.032
Molar Refractivity 35.12
Net Charge
HBD 4
HBA 6
Rt Bonds 2
Rings
TPSA 107.22
Hetero Atoms
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C) 164.00 to 171.00
Boiling Point (°C@760.00mm Hg) 552.00 to 553.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP
iLOGP 0.59
XLOGP3 -1.64
WLOGP -1.41
MLOGP -2.60
ESOL Log S 0.23
ESOL Solubility (mg/ml) 301
ESOL Solubility (mol/l) 1.71
ESOL Class: esol_class Highly soluble
Ali Log S -0.10
Ali Solubility (mg/ml) 140
Ali Solubility (mol/l) 0.79
Ali Class Very soluble
Silicos-IT LogSw 1.49
Silicos-IT Solubility (mg/ml) 5460
Silicos-IT Solubility (mol/l) 31
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -8.54
Bioavailability Score 0.56
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.155
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.481
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