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

Introduction

CAS No. :	76347-13-2	MDL No. :	MFCD05663856
Formula :	C9H19BO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MECCSFDHAVAAAW-UHFFFAOYSA-N
M.W :	170.06	Pubchem ID :	12727711
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.32
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) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.58
Log Po/w (WLOGP) :	2.49
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	1.11
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	0.598 mg/ml ; 0.00352 mol/l
Class :	Soluble
Log S (Ali) :	-2.62
Solubility :	0.412 mg/ml ; 0.00242 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.3
Solubility :	0.86 mg/ml ; 0.00506 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.77

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235	UN#:	3272
Hazard Statements:	H225	Packing Group:	Ⅱ
GHS Pictogram:

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