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[ CAS No. 53940-83-3 ] {[proInfo.proName]}

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Chemical Structure| 53940-83-3
Chemical Structure| 53940-83-3
Structure of 53940-83-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 53940-83-3 ]

CAS No. :53940-83-3 MDL No. :MFCD01318764
Formula : C6H13NO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :GPYTYOMSQHBYTK-LURJTMIESA-N
M.W : 131.17 Pubchem ID :7408715
Synonyms :
Chemical Name :(S)-2-Amino-2,3-dimethylbutanoic acid

Calculated chemistry of [ 53940-83-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 35.47
TPSA : 63.32 ?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) : -8.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.13
Log Po/w (XLOGP3) : -1.85
Log Po/w (WLOGP) : 0.44
Log Po/w (MLOGP) : -1.82
Log Po/w (SILICOS-IT) : -0.31
Consensus Log Po/w : -0.48

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.64
Solubility : 578.0 mg/ml ; 4.41 mol/l
Class : Highly soluble
Log S (Ali) : 1.04
Solubility : 1430.0 mg/ml ; 10.9 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.12
Solubility : 100.0 mg/ml ; 0.762 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.28

Safety of [ 53940-83-3 ]

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