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[ CAS No. 152723-55-2 ]

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Chemical Structure| 152723-55-2
Chemical Structure| 152723-55-2
Structure of 152723-55-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 152723-55-2 ]

CAS No. :152723-55-2 MDL No. :MFCD26141826
Formula : C7H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :N/A
M.W :141.17 g/mol Pubchem ID :-
Synonyms :

Calculated chemistry of of [ 152723-55-2 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 39.76
TPSA : 49.33 Ų

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) : -8.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.21
Log Po/w (XLOGP3) : -2.12
Log Po/w (WLOGP) : -0.23
Log Po/w (MLOGP) : -1.86
Log Po/w (SILICOS-IT) : 0.7
Consensus Log Po/w : -0.46

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.69
Solubility : 686.0 mg/ml ; 4.86 mol/l
Class : Highly soluble
Log S (Ali) : 1.61
Solubility : 5790.0 mg/ml ; 41.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.7
Solubility : 28.4 mg/ml ; 0.201 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.22

Safety of [ 152723-55-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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