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[ CAS No. 57224-63-2 ] {[proInfo.proName]}

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Chemical Structure| 57224-63-2
Chemical Structure| 57224-63-2
Structure of 57224-63-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 57224-63-2 ]

CAS No. :57224-63-2 MDL No. :MFCD00038585
Formula : C13H17NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :OPZWAOJFQFYYIX-KOLCDFICSA-N
M.W : 267.28 Pubchem ID :2733409
Synonyms :
Chemical Name :Methyl ((benzyloxy)carbonyl)-L-threoninate

Calculated chemistry of [ 57224-63-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 8
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 67.17
TPSA : 84.86 ?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) : -7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.87
Log Po/w (XLOGP3) : 1.14
Log Po/w (WLOGP) : 0.68
Log Po/w (MLOGP) : 0.89
Log Po/w (SILICOS-IT) : 0.95
Consensus Log Po/w : 1.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.92
Solubility : 3.21 mg/ml ; 0.012 mol/l
Class : Very soluble
Log S (Ali) : -2.52
Solubility : 0.814 mg/ml ; 0.00305 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.53
Solubility : 0.789 mg/ml ; 0.00295 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.21

Safety of [ 57224-63-2 ]

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