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2-(5-Hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(5-Hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

CAS No. :917985-54-7MDL No. :MFCD10567052Formula :C16H27BO2SBoiling Point :-Linear Structure Formula :(CH3)4C2O2B(C6H13)

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CAS No. :917985-54-7 Brand :Qitai
Formula :C16H27BO2S M.W :294.26

Introduction

CAS No. :917985-54-7 MDL No. :MFCD10567052
Formula : C16H27BO2S Boiling Point : -
Linear Structure Formula :(CH3)4C2O2B(C6H13)C4H2S InChI Key :FWZQTJFOKCBQGX-UHFFFAOYSA-N
M.W : 294.26 Pubchem ID :46739072
Synonyms :

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.75
Num. rotatable bonds : 6
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 89.8
TPSA : 46.7 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 5.44
Log Po/w (WLOGP) : 4.17
Log Po/w (MLOGP) : 2.83
Log Po/w (SILICOS-IT) : 4.84
Consensus Log Po/w : 3.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.88
Solubility : 0.00387 mg/ml ; 0.0000132 mol/l
Class : Moderately soluble
Log S (Ali) : -6.18
Solubility : 0.000196 mg/ml ; 0.000000665 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.67
Solubility : 0.000632 mg/ml ; 0.00000215 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.73
Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram: