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[ CAS No. 828934-41-4 ] {[proInfo.proName]}

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Chemical Structure| 828934-41-4
Chemical Structure| 828934-41-4
Structure of 828934-41-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 828934-41-4 ]

CAS No. :828934-41-4 MDL No. :MFCD07787411
Formula : C15H18ClNaO4 Boiling Point : -
Linear Structure Formula :- InChI Key :RPACBEVZENYWOL-XFULWGLBSA-M
M.W : 320.74 Pubchem ID :57345784
Synonyms :
(R)-(+)-Etomoxir Sodium;(+)-Etomoxir (sodium salt);(R)-(+)-Etomoxir;(R)-(+)-Etomoxir sodium salt
Chemical Name :Sodium (R)-2-(6-(4-chlorophenoxy)hexyl)oxirane-2-carboxylate

Calculated chemistry of [ 828934-41-4 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.53
Num. rotatable bonds : 9
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 75.24
TPSA : 61.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : -10.33
Log Po/w (XLOGP3) : 3.57
Log Po/w (WLOGP) : 2.19
Log Po/w (MLOGP) : 2.31
Log Po/w (SILICOS-IT) : 4.26
Consensus Log Po/w : 0.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.7
Solubility : 0.0647 mg/ml ; 0.000202 mol/l
Class : Soluble
Log S (Ali) : -4.56
Solubility : 0.00893 mg/ml ; 0.0000278 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.83
Solubility : 0.00479 mg/ml ; 0.0000149 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.83

Safety of [ 828934-41-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
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[ 828934-41-4 ]

Chemical Structure| 124083-14-3

A1373922[ 124083-14-3 ]

(R)-2-(6-(4-Chlorophenoxy)hexyl)oxirane-2-carboxylic acid

Reason: Free-salt