n-Butoxyacetic acid

Introduction

CAS No. :	2516-93-0	MDL No. :	MFCD00067044
Formula :	C6H12O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AJQOASGWDCBKCJ-UHFFFAOYSA-N
M.W :	132.16	Pubchem ID :	41958
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.81
TPSA :	46.53 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) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	0.92
Log Po/w (WLOGP) :	0.89
Log Po/w (MLOGP) :	0.39
Log Po/w (SILICOS-IT) :	0.58
Consensus Log Po/w :	0.86

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.91
Solubility :	16.3 mg/ml ; 0.123 mol/l
Class :	Very soluble
Log S (Ali) :	-1.48
Solubility :	4.35 mg/ml ; 0.0329 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.97
Solubility :	14.3 mg/ml ; 0.108 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

Signal Word:	Danger	Class:	8
Precautionary Statements:	P234-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P390-P405-P406-P501	UN#:	3265
Hazard Statements:	H290-H314	Packing Group:	Ⅲ
GHS Pictogram:

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