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

Introduction

CAS No. :	1195-66-0	MDL No. :	MFCD03093086
Formula :	C7H15BO3	Boiling Point :	-
Linear Structure Formula :	((CH3)4C2O2)BOCH3	InChI Key :	JZZJAWSMSXCSIB-UHFFFAOYSA-N
M.W :	158.00	Pubchem ID :	10975759
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.79
TPSA :	27.69 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 :	Yes
Log Kp (skin permeation) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.2
Log Po/w (WLOGP) :	1.22
Log Po/w (MLOGP) :	-0.31
Log Po/w (SILICOS-IT) :	0.15
Consensus Log Po/w :	0.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.51
Solubility :	4.89 mg/ml ; 0.0309 mol/l
Class :	Very soluble
Log S (Ali) :	-1.38
Solubility :	6.62 mg/ml ; 0.0419 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.59
Solubility :	4.02 mg/ml ; 0.0255 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P302+P352-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