1396215-84-1 4,4,5,5-Tetramethyl-2-(oxetan-3-yl)-1,3,2-dioxaborolane

Introduction

CAS No. :	1396215-84-1	MDL No. :	MFCD26521383
Formula :	C9H17BO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LBABXQQSDMILIX-UHFFFAOYSA-N
M.W :	184.04	Pubchem ID :	84223807
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
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 :	51.29
TPSA :	27.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.13
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	0.34
Log Po/w (SILICOS-IT) :	0.86
Consensus Log Po/w :	0.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.63
Solubility :	4.34 mg/ml ; 0.0236 mol/l
Class :	Very soluble
Log S (Ali) :	-1.31
Solubility :	9.11 mg/ml ; 0.0495 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.82
Solubility :	2.79 mg/ml ; 0.0152 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.59

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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