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[ CAS No. 62234-40-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 62234-40-6
Chemical Structure| 62234-40-6
Structure of 62234-40-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 62234-40-6 ]

CAS No. :62234-40-6 MDL No. :MFCD00077904
Formula : C12H16N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :KXMSCBRTBLPGIN-JTQLQIEISA-N
M.W : 252.27 Pubchem ID :7018863
Synonyms :
Chemical Name :(S)-4-Amino-2-(((benzyloxy)carbonyl)amino)butanoic acid

Calculated chemistry of [ 62234-40-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 8
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 64.4
TPSA : 101.65 ?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) : -9.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.23
Log Po/w (XLOGP3) : -1.8
Log Po/w (WLOGP) : 0.56
Log Po/w (MLOGP) : 0.62
Log Po/w (SILICOS-IT) : 0.35
Consensus Log Po/w : 0.19

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.01
Solubility : 259.0 mg/ml ; 1.03 mol/l
Class : Highly soluble
Log S (Ali) : 0.18
Solubility : 384.0 mg/ml ; 1.52 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -2.42
Solubility : 0.957 mg/ml ; 0.00379 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.74

Safety of [ 62234-40-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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