Butyl 2-hydroxypropanoate

Introduction

CAS No. :	138-22-7	MDL No. :	MFCD00004519
Formula :	C7H14O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MRABAEUHTLLEML-UHFFFAOYSA-N
M.W :	146.18	Pubchem ID :	8738
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.21
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) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	1.12
Log Po/w (WLOGP) :	0.71
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	0.81
Consensus Log Po/w :	1.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.12
Solubility :	11.0 mg/ml ; 0.0755 mol/l
Class :	Very soluble
Log S (Ali) :	-1.69
Solubility :	2.98 mg/ml ; 0.0204 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.01
Solubility :	14.3 mg/ml ; 0.0977 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P210-P261-P264-P271-P280-P302+P352+P332+P313+P362+P364-P304+P340+P312-P370+P378-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H227-H315-H335+H336	Packing Group:	N/A
GHS Pictogram:

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