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Calcium DL-pantothenate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Calcium DL-pantothenate
IUPAC Name: calcium;3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate
Molecular Formula: C9H17NO5
SMILES: CC(C)(CO)C(C(=O)NCCC(=O)[O-])O.CC(C)(CO)C(C(=O)NCCC(=O)[O-])O.[Ca+2]
Inchi: 1S/2C9H17NO5.Ca/c2*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;;+2/p-2
Inchi Key: FAPWYRCQGJNNSJ-UHFFFAOYSA-L
Cas No: 63409-48-3

Functional Group

Drug Likeness

Name Value
Lipinski Violations 2
Ghose Violations 1
Veber Violations 2
Egan Violations 1
Muegge Violations 3

Cross References

PubChem: 2529
Zinc: ZINC5356910
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 476.53
Mass (g/mol) 476.168
Molar Refractivity 100.54
Net Charge -1
HBD 6
HBA 10
Rt Bonds 14
Rings
TPSA 219.38
Hetero Atoms 6
Heavy Atoms 31
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.78
LogP -1.043
iLOGP -44.58
XLOGP3 -2.15
WLOGP -4.76
MLOGP -2.02
ESOL Log S -0.52
ESOL Solubility (mg/ml) 145
ESOL Solubility (mol/l) 0.305
ESOL Class: esol_class Very soluble
Ali Log S -1.93
Ali Solubility (mg/ml) 5.64
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -0.20
Silicos-IT Solubility (mg/ml) 302
Silicos-IT Solubility (mol/l) 0.63
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -10.73
Bioavailability Score 0.17
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.396
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.238
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 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0