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Pyridoxine

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Pyridoxine
IUPAC Name: 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol
Molecular Formula: C8H11NO3
SMILES: CC1=NC=C(C(=C1O)CO)CO
Inchi: 1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
Inchi Key: LXNHXLLTXMVWPM-UHFFFAOYSA-N
Cas No: 65-23-6

Functional Group

Drug Likeness

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

Cross References

PubChem: 1054
Zinc: ZINC49154
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 169.18
Mass (g/mol) 169.074
Molar Refractivity 43.48
Net Charge
HBD 3
HBA 4
Rt Bonds 2
Rings 1
TPSA 73.58
Hetero Atoms 4
Heavy Atoms 12
Aromatic Heavy Atoms 6
Melting Point (°C) 159.00 to 162.00
Boiling Point (°C@760.00mm Hg) 491.93 
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.38
LogP 0.08
iLOGP 0.80
XLOGP3 -0.77
WLOGP -0.22
MLOGP -0.91
ESOL Log S -0.64
ESOL Solubility (mg/ml) 38.6
ESOL Solubility (mol/l) 0.228
ESOL Class: esol_class Very soluble
Ali Log S -0.30
Ali Solubility (mg/ml) 85.3
Ali Solubility (mol/l) 0.5
Ali Class Very soluble
Silicos-IT LogSw -1.49
Silicos-IT Solubility (mg/ml) 5.46
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.88
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.141
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.308
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