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[ CAS No. 556-33-2 ] {[proInfo.proName]}

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Chemical Structure| 556-33-2
Chemical Structure| 556-33-2
Structure of 556-33-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 556-33-2 ]

CAS No. :556-33-2 MDL No. :MFCD00036223
Formula : C6H11N3O4 Boiling Point : -
Linear Structure Formula :NH3CH2CONHCH2CONHCH2CO2 InChI Key :XKUKSGPZAADMRA-UHFFFAOYSA-N
M.W : 189.17 Pubchem ID :11161
Synonyms :
H-Gly-Gly-Gly-OH;Triglycine
Chemical Name :H-Gly-Gly-Gly-OH

Calculated chemistry of [ 556-33-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 7
Num. H-bond acceptors : 5.0
Num. H-bond donors : 4.0
Molar Refractivity : 41.44
TPSA : 121.52 ?2

Pharmacokinetics

GI absorption : Low
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) : -9.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.33
Log Po/w (XLOGP3) : -2.68
Log Po/w (WLOGP) : -2.74
Log Po/w (MLOGP) : -2.29
Log Po/w (SILICOS-IT) : -1.85
Consensus Log Po/w : -1.98

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 1.14
Solubility : 2600.0 mg/ml ; 13.7 mol/l
Class : Highly soluble
Log S (Ali) : 0.68
Solubility : 901.0 mg/ml ; 4.76 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.11
Solubility : 146.0 mg/ml ; 0.771 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 556-33-2 ]

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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