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

Introduction

CAS No. :	82954-89-0	MDL No. :	MFCD19441153
Formula :	C8H17BO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NPUBDPDASOEIOA-UHFFFAOYSA-N
M.W :	156.03	Pubchem ID :	10942698
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	47.51
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) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	2.1
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	0.93
Consensus Log Po/w :	1.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.09
Solubility :	1.27 mg/ml ; 0.00814 mol/l
Class :	Soluble
Log S (Ali) :	-2.16
Solubility :	1.08 mg/ml ; 0.00693 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.26
Solubility :	0.863 mg/ml ; 0.00553 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.67

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241+P242+P243-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501	UN#:	3272
Hazard Statements:	H225-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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