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[ CAS No. 27317-69-7 ] {[proInfo.proName]}

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Chemical Structure| 27317-69-7
Chemical Structure| 27317-69-7
Structure of 27317-69-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 27317-69-7 ]

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Product Details of [ 27317-69-7 ]

CAS No. :27317-69-7 MDL No. :MFCD00038564
Formula : C11H20N2O5 Boiling Point : No data available
Linear Structure Formula :- InChI Key :BZNDDHWTEVCBAD-BQBZGAKWSA-N
M.W : 260.29 Pubchem ID :6992569
Synonyms :
Chemical Name :Boc-Ala-Ala-OH

Calculated chemistry of [ 27317-69-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.73
Num. rotatable bonds : 8
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 64.28
TPSA : 104.73 ?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) : -7.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.3
Log Po/w (XLOGP3) : 0.67
Log Po/w (WLOGP) : 0.49
Log Po/w (MLOGP) : 0.12
Log Po/w (SILICOS-IT) : -0.2
Consensus Log Po/w : 0.68

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.35
Solubility : 11.7 mg/ml ; 0.0449 mol/l
Class : Very soluble
Log S (Ali) : -2.45
Solubility : 0.933 mg/ml ; 0.00358 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.08
Solubility : 21.6 mg/ml ; 0.083 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.11

Safety of [ 27317-69-7 ]

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