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[ CAS No. 867-81-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 867-81-2
Chemical Structure| 867-81-2
Structure of 867-81-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 867-81-2 ]

CAS No. :867-81-2 MDL No. :MFCD00002767
Formula : C9H16NNaO5 Boiling Point : -
Linear Structure Formula :- InChI Key :GQTHJBOWLPZUOI-FJXQXJEOSA-M
M.W : 241.22 Pubchem ID :23679004
Synonyms :
Sodium pantothenate;Vitamin B5 sodium;Sodium D-Pantothenate;D-Pantothenic Acid (sodium salt);D-Pantothenate Sodium
Chemical Name :Sodium (R)-3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate

Calculated chemistry of [ 867-81-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.78
Num. rotatable bonds : 7
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 50.27
TPSA : 109.69 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : -12.54
Log Po/w (XLOGP3) : -1.08
Log Po/w (WLOGP) : -2.38
Log Po/w (MLOGP) : -0.8
Log Po/w (SILICOS-IT) : -0.44
Consensus Log Po/w : -3.45

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.19
Solubility : 155.0 mg/ml ; 0.641 mol/l
Class : Very soluble
Log S (Ali) : -0.73
Solubility : 44.5 mg/ml ; 0.185 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.2
Solubility : 153.0 mg/ml ; 0.634 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.44

Safety of [ 867-81-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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