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

Versene CA

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Versene CA
IUPAC Name: calcium;disodium;2-[2-[bis(carboxylatomethyl)azaniumyl]ethyl-(carboxylatomethyl)azaniumyl]acetate;hydrate
Molecular Formula: C10H16CaN2Na2O9+2
SMILES: C(C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-].O.[Na+].[Na+].[Ca+2]
Inchi: 1S/C10H16N2O8.Ca.2Na.H2O/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;;1H2/q;+2;2*+1;/p-2
Inchi Key: JHECKPXUCKQCSH-UHFFFAOYSA-L
Cas No: _

Functional Group

Drug Likeness

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

Cross References

PubChem: 6335628
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 394.30
Mass (g/mol) 394.028
Molar Refractivity 60.86
Net Charge
HBD 3
HBA 9
Rt Bonds 11
Rings
TPSA 178.63
Hetero Atoms
Heavy Atoms 24
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 614.2
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.60
LogP
iLOGP -68.30
XLOGP3 -6.35
WLOGP -10.31
MLOGP -9.92
ESOL Log S 2.44
ESOL Solubility (mg/ml) 109000
ESOL Solubility (mol/l) 277
ESOL Class: esol_class Highly soluble
Ali Log S 3.29
Ali Solubility (mg/ml) 763000
Ali Solubility (mol/l) 1940
Ali Class Highly soluble
Silicos-IT LogSw 0.09
Silicos-IT Solubility (mg/ml) 488
Silicos-IT Solubility (mol/l) 1.24
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -13.21
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 0
Plasm Protein Binding -0.178
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.646
Carcinogenicity (Binary) 0
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