2-Butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Introduction

CAS No. :	69190-62-1	MDL No. :	MFCD03789255
Formula :	C10H21BO2	Boiling Point :	-
Linear Structure Formula :	((CH3)4C2O2)BCH2CH2CH2CH3	InChI Key :	ZHBANXSNVFDSMK-UHFFFAOYSA-N
M.W :	184.08	Pubchem ID :	2773615
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.13
TPSA :	18.46 Ų

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) :	-5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.04
Log Po/w (WLOGP) :	2.88
Log Po/w (MLOGP) :	1.52
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	1.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.369 mg/ml ; 0.002 mol/l
Class :	Soluble
Log S (Ali) :	-3.09
Solubility :	0.148 mg/ml ; 0.000806 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.08
Solubility :	0.153 mg/ml ; 0.00083 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.96

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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