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Carnosine

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Carnosine
IUPAC Name: (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
Molecular Formula: C9H14N4O3
SMILES: C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN
Inchi: 1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
Inchi Key: CQOVPNPJLQNMDC-ZETCQYMHSA-N
Cas No: 305-84-0

Functional Group

Drug Likeness

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

Cross References

PubChem: 439224
Zinc: ZINC2040854 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 226.23
Mass (g/mol) 226.107
Molar Refractivity 55.07
Net Charge
HBD 4
HBA 5
Rt Bonds 7
Rings 1
TPSA 121.10
Hetero Atoms 7
Heavy Atoms 16
Aromatic Heavy Atoms 5
Melting Point (°C) 260
Boiling Point (°C@760.00mm Hg) 656.00 to 657.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.44
LogP -1.13
iLOGP 0.21
XLOGP3 -3.99
WLOGP -1.13
MLOGP -1.81
ESOL Log S 1.50
ESOL Solubility (mg/ml) 7180
ESOL Solubility (mol/l) 31.8
ESOL Class: esol_class Highly soluble
Ali Log S 2.05
Ali Solubility (mg/ml) 25200
Ali Solubility (mol/l) 111
Ali Class Highly soluble
Silicos-IT LogSw -1.52
Silicos-IT Solubility (mg/ml) 6.82
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) -10.51
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.581
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.663
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 0
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0