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[ CAS No. 957062-71-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 957062-71-4
Chemical Structure| 957062-71-4
Structure of 957062-71-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 957062-71-4 ]

CAS No. :957062-71-4 MDL No. :MFCD09878335
Formula : C13H18BNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :WBAACPSTIIWUDJ-UHFFFAOYSA-N
M.W : 263.10 Pubchem ID :46738655
Synonyms :

Calculated chemistry of [ 957062-71-4 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 4.0
Molar Refractivity : 72.35
TPSA : 89.79 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) : -7.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.75
Log Po/w (WLOGP) : -0.6
Log Po/w (MLOGP) : 0.04
Log Po/w (SILICOS-IT) : -0.81
Consensus Log Po/w : -0.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.91
Solubility : 3.21 mg/ml ; 0.0122 mol/l
Class : Very soluble
Log S (Ali) : -2.22
Solubility : 1.6 mg/ml ; 0.00609 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.92
Solubility : 3.15 mg/ml ; 0.012 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.69

Safety of [ 957062-71-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P305+P351+P338-P337+P313 UN#:N/A
Hazard Statements:H319 Packing Group:N/A
GHS Pictogram:
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