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[ CAS No. 478336-92-4 ] {[proInfo.proName]}

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Chemical Structure| 478336-92-4
Chemical Structure| 478336-92-4
Structure of 478336-92-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 478336-92-4 ]

CAS No. :478336-92-4 MDL No. :MFCD22376813
Formula : C12H13NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :AIXMJTYHQHQJLU-UHFFFAOYSA-N
M.W : 235.24 Pubchem ID :4633677
Synonyms :
MIF Antagonist;Macrophage Migration Inhibitory Factor
Chemical Name :Methyl 2-(3-(4-hydroxyphenyl)-4,5-dihydroisoxazol-5-yl)acetate

Calculated chemistry of [ 478336-92-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 64.73
TPSA : 68.12 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 1.32
Log Po/w (WLOGP) : 1.07
Log Po/w (MLOGP) : 0.9
Log Po/w (SILICOS-IT) : 2.23
Consensus Log Po/w : 1.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.13
Solubility : 1.75 mg/ml ; 0.00746 mol/l
Class : Soluble
Log S (Ali) : -2.35
Solubility : 1.05 mg/ml ; 0.00445 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.68
Solubility : 0.487 mg/ml ; 0.00207 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.29

Safety of [ 478336-92-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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