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[ CAS No. 36546-50-6 ] {[proInfo.proName]}

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Chemical Structure| 36546-50-6
Chemical Structure| 36546-50-6
Structure of 36546-50-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 36546-50-6 ]

CAS No. :36546-50-6 MDL No. :MFCD00149093
Formula : C13H19NO5 Boiling Point : No data available
Linear Structure Formula :- InChI Key :YWAVLHZJMWEYTA-YDALLXLXSA-N
M.W : 269.29 Pubchem ID :2723594
Synonyms :
Chemical Name :Ac-Tyr-OEt.H2O

Calculated chemistry of [ 36546-50-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 7
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 69.61
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) : -7.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.31
Log Po/w (XLOGP3) : 0.22
Log Po/w (WLOGP) : 0.94
Log Po/w (MLOGP) : 0.34
Log Po/w (SILICOS-IT) : 1.69
Consensus Log Po/w : 1.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.42
Solubility : 10.2 mg/ml ; 0.038 mol/l
Class : Very soluble
Log S (Ali) : -1.56
Solubility : 7.39 mg/ml ; 0.0274 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.15
Solubility : 0.191 mg/ml ; 0.000708 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.43

Safety of [ 36546-50-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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