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[ CAS No. 16881-33-7 ] {[proInfo.proName]}

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Chemical Structure| 16881-33-7
Chemical Structure| 16881-33-7
Structure of 16881-33-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 16881-33-7 ]

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Product Details of [ 16881-33-7 ]

CAS No. :16881-33-7 MDL No. :MFCD00191166
Formula : C21H25NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 371.43 Pubchem ID :-
Synonyms :
Chemical Name :tert-Butyl ((benzyloxy)carbonyl)-L-tyrosinate

Calculated chemistry of [ 16881-33-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.33
Num. rotatable bonds : 10
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 102.17
TPSA : 84.86 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.88
Log Po/w (XLOGP3) : 3.03
Log Po/w (WLOGP) : 3.42
Log Po/w (MLOGP) : 2.85
Log Po/w (SILICOS-IT) : 3.34
Consensus Log Po/w : 3.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.72
Solubility : 0.0707 mg/ml ; 0.00019 mol/l
Class : Soluble
Log S (Ali) : -4.48
Solubility : 0.0124 mg/ml ; 0.0000333 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.78
Solubility : 0.000612 mg/ml ; 0.00000165 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.47

Safety of [ 16881-33-7 ]

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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