OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

Ascorbic acid

Odors

Receptor Interaction

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

Odor Profile

Strength: none

General Information

Common Name: Ascorbic acid
IUPAC Name: (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
Molecular Formula: C6H8O6
SMILES: C(C(C1C(=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+/m0/s1
Inchi Key: CIWBSHSKHKDKBQ-JLAZNSOCSA-N
Cas No: 50-81-7

Functional Group

Acid

Drug Likeness

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

Cross References

PubChem: 54670067
Zinc: ZINC100006134
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 -1
HBD 4
HBA 6
Rt Bonds 2
Rings 1
TPSA 107.22
Hetero Atoms 6
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C) 191.00 to 193.00
Boiling Point (°C@760.00mm Hg) 552.67
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP -1.407
iLOGP 0.39
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