4,4,5,5-Tetramethyl-2-(prop-1-en-2-yl)-1,3,2-dioxaborolane

Introduction

CAS No. :	126726-62-3	MDL No. :	MFCD08276843
Formula :	C9H17BO2	Boiling Point :	-
Linear Structure Formula :	CH2C(CH3)B(OC(CH3)2C(CH3)2O)	InChI Key :	SVSUYEJKNSMKKW-UHFFFAOYSA-N
M.W :	168.04	Pubchem ID :	10997426
Synonyms :		Chemical Name :	4,4,5,5-Tetramethyl-2-(prop-1-en-2-yl)-1,3,2-dioxaborolane

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.85
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) :	-5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.68
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	1.07
Log Po/w (SILICOS-IT) :	1.12
Consensus Log Po/w :	1.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	0.526 mg/ml ; 0.00313 mol/l
Class :	Soluble
Log S (Ali) :	-2.72
Solubility :	0.32 mg/ml ; 0.00191 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.31
Solubility :	0.831 mg/ml ; 0.00494 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.18

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235	UN#:	1993
Hazard Statements:	H225-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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