3-(Prop-2-yn-1-yloxy)propanoic acid

Introduction

CAS No. :	55683-37-9	MDL No. :	MFCD10689189
Formula :	C6H8O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GMFDYXLFHSFUHE-UHFFFAOYSA-N
M.W :	128.13	Pubchem ID :	287934
Synonyms :		Chemical Name :	3-(Prop-2-yn-1-yloxy)propanoic acid

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.97
TPSA :	46.53 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) :	-7.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	-0.31
Log Po/w (WLOGP) :	0.19
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	0.41
Consensus Log Po/w :	0.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.18
Solubility :	85.6 mg/ml ; 0.668 mol/l
Class :	Very soluble
Log S (Ali) :	-0.21
Solubility :	79.6 mg/ml ; 0.621 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.25
Solubility :	71.7 mg/ml ; 0.56 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.48

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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