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[ CAS No. 1028205-76-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1028205-76-6
Chemical Structure| 1028205-76-6
Structure of 1028205-76-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1028205-76-6 ]

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Product Details of [ 1028205-76-6 ]

CAS No. :1028205-76-6 MDL No. :MFCD06801718
Formula : C11H17BO2 Boiling Point : No data available
Linear Structure Formula :C6(CH3)5B(OH)2 InChI Key :UJTUQGRGYLGFBX-UHFFFAOYSA-N
M.W : 192.06 Pubchem ID :23005349
Synonyms :

Calculated chemistry of [ 1028205-76-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 61.1
TPSA : 40.46 ?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) : -5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.65
Log Po/w (WLOGP) : 0.91
Log Po/w (MLOGP) : 1.86
Log Po/w (SILICOS-IT) : 1.62
Consensus Log Po/w : 1.41

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.95
Solubility : 0.215 mg/ml ; 0.00112 mol/l
Class : Soluble
Log S (Ali) : -3.15
Solubility : 0.136 mg/ml ; 0.000707 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.23
Solubility : 0.114 mg/ml ; 0.000593 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 1028205-76-6 ]

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