2-Butyl-1,3,2-dioxaborolane-4s,5s-dicarboxylicacidbis(dimethylamidE)

Introduction

CAS No. :	161344-84-9	MDL No. :	MFCD05663838
Formula :	C12H23BN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AFQWQRBBIZKYTE-UWVGGRQHSA-N
M.W :	270.13	Pubchem ID :	10978509
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.86
TPSA :	59.08 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) :	-7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.93
Log Po/w (WLOGP) :	0.24
Log Po/w (MLOGP) :	-0.72
Log Po/w (SILICOS-IT) :	-1.03
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) :	-1.64
Solubility :	6.21 mg/ml ; 0.023 mol/l
Class :	Very soluble
Log S (Ali) :	-1.76
Solubility :	4.73 mg/ml ; 0.0175 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.21
Solubility :	16.5 mg/ml ; 0.0611 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.96

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

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