84110-40-7|Isobutylboronic acid

Introduction

CAS No. :	84110-40-7	MDL No. :	MFCD00134156
Formula :	C4H11BO2	Boiling Point :	-
Linear Structure Formula :	(CH3)2CHCH2B(OH)2	InChI Key :	ZAZPDOYUCVFPOI-UHFFFAOYSA-N
M.W :	101.94	Pubchem ID :	2734395
Synonyms :	Isobutylboronic acid	Chemical Name :	Isobutylboronic acid

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	30.48
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.85
Log Po/w (WLOGP) :	0.12
Log Po/w (MLOGP) :	-0.18
Log Po/w (SILICOS-IT) :	-1.53
Consensus Log Po/w :	-0.15

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.88
Solubility :	13.6 mg/ml ; 0.133 mol/l
Class :	Very soluble
Log S (Ali) :	-1.28
Solubility :	5.31 mg/ml ; 0.0521 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.08
Solubility :	122.0 mg/ml ; 1.19 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

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

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