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[ CAS No. 255882-72-5 ] {[proInfo.proName]}

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Chemical Structure| 255882-72-5
Chemical Structure| 255882-72-5
Structure of 255882-72-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 255882-72-5 ]

CAS No. :255882-72-5 MDL No. :MFCD06657099
Formula : C10H17NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :FGWUDHZVEBFGKS-UHFFFAOYSA-N
M.W : 215.25 Pubchem ID :14821735
Synonyms :
Chemical Name :Methyl 1-Boc-azetidine-2-carboxylate

Calculated chemistry of [ 255882-72-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.88
TPSA : 55.84 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.79
Log Po/w (XLOGP3) : 1.2
Log Po/w (WLOGP) : 0.79
Log Po/w (MLOGP) : 0.74
Log Po/w (SILICOS-IT) : 0.47
Consensus Log Po/w : 1.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.6
Solubility : 5.4 mg/ml ; 0.0251 mol/l
Class : Very soluble
Log S (Ali) : -1.97
Solubility : 2.31 mg/ml ; 0.0107 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.8
Solubility : 34.2 mg/ml ; 0.159 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.8

Safety of [ 255882-72-5 ]

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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