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Taurine

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Taurine
IUPAC Name: 2-aminoethanesulfonic acid
Molecular Formula: C2H7NO3S
SMILES: C(CS(=O)(=O)O)N
Inchi: 1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
Inchi Key: XOAAWQZATWQOTB-UHFFFAOYSA-N
Cas No: 107-35-7

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 3

Cross References

PubChem: 1123
Zinc: ZINC3809490
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 125.15
Mass (g/mol) 125.015
Molar Refractivity 24.97
Net Charge
HBD 2
HBA 4
Rt Bonds 2
Rings
TPSA 88.77
Hetero Atoms 5
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) 301.00 to 303.00
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C) 0.00017
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP -1.167
iLOGP -0.28
XLOGP3 -4.11
WLOGP -0.09
MLOGP -1.51
ESOL Log S 2.11
ESOL Solubility (mg/ml) 16000
ESOL Solubility (mol/l) 127
ESOL Class: esol_class Highly soluble
Ali Log S 2.85
Ali Solubility (mg/ml) 88500
Ali Solubility (mol/l) 707
Ali Class Highly soluble
Silicos-IT LogSw 0.36
Silicos-IT Solubility (mg/ml) 288
Silicos-IT Solubility (mol/l) 2.3
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -9.98
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.434
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.996
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
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