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[ CAS No. 1351379-23-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1351379-23-1
Chemical Structure| 1351379-23-1
Structure of 1351379-23-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1351379-23-1 ]

CAS No. :1351379-23-1 MDL No. :MFCD24040072
Formula : C13H20BNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :NHPUXVHVQMUOAU-UHFFFAOYSA-N
M.W : 265.11 Pubchem ID :59694425
Synonyms :

Calculated chemistry of [ 1351379-23-1 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.62
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 73.45
TPSA : 49.69 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.84
Log Po/w (WLOGP) : 1.11
Log Po/w (MLOGP) : 0.49
Log Po/w (SILICOS-IT) : 0.76
Consensus Log Po/w : 0.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.64
Solubility : 0.608 mg/ml ; 0.00229 mol/l
Class : Soluble
Log S (Ali) : -2.5
Solubility : 0.831 mg/ml ; 0.00313 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.85
Solubility : 0.377 mg/ml ; 0.00142 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.12

Safety of [ 1351379-23-1 ]

Signal Word:Warning Class:
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#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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