1-Butylboronic acid

Introduction

CAS No. :	4426-47-5	MDL No. :	MFCD00002106
Formula :	C4H11BO2	Boiling Point :	-
Linear Structure Formula :	(CH3CH2CH2CH2)B(OH)2	InChI Key :	QPKFVRWIISEVCW-UHFFFAOYSA-N
M.W :	101.94	Pubchem ID :	20479
Synonyms :		Chemical Name :	1-Butylboronic acid

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
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) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.96
Log Po/w (WLOGP) :	0.26
Log Po/w (MLOGP) :	-0.18
Log Po/w (SILICOS-IT) :	-1.36
Consensus Log Po/w :	-0.06

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 :	13.5 mg/ml ; 0.132 mol/l
Class :	Very soluble
Log S (Ali) :	-1.4
Solubility :	4.09 mg/ml ; 0.0401 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.3
Solubility :	51.4 mg/ml ; 0.505 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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