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

Introduction

CAS No. :	72824-04-5	MDL No. :	MFCD00013347
Formula :	C9H17BO2	Boiling Point :	-
Linear Structure Formula :	CH2CHCH2BOC(CH3)2C(CH3)2O	InChI Key :	YMHIEPNFCBNQQU-UHFFFAOYSA-N
M.W :	168.04	Pubchem ID :	2763171
Synonyms :		Chemical Name :	2-Allyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	2
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) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.35
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	1.07
Log Po/w (SILICOS-IT) :	1.27
Consensus Log Po/w :	1.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	0.989 mg/ml ; 0.00588 mol/l
Class :	Soluble
Log S (Ali) :	-2.38
Solubility :	0.705 mg/ml ; 0.00419 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.32
Solubility :	0.799 mg/ml ; 0.00475 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.86

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine