Hexylboronic acid

Introduction

CAS No. :	16343-08-1	MDL No. :	MFCD01074641
Formula :	C6H15BO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CXSYDLCMCLCOCA-UHFFFAOYSA-N
M.W :	129.99	Pubchem ID :	351064
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.09
TPSA :	40.46 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) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.04
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	-0.61
Consensus Log Po/w :	0.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.6
Solubility :	3.26 mg/ml ; 0.0251 mol/l
Class :	Very soluble
Log S (Ali) :	-2.52
Solubility :	0.395 mg/ml ; 0.00304 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.15
Solubility :	9.31 mg/ml ; 0.0716 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

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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