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

Introduction

CAS No. :	1347760-82-0	MDL No. :	MFCD22201521
Formula :	C10H16O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CJNSWLAJTZVSRB-UHFFFAOYSA-N
M.W :	216.23	Pubchem ID :	60146217
Synonyms :		Chemical Name :	3-(2-(2-(Prop-2-yn-1-yloxy)ethoxy)ethoxy)propanoic acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.7
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.37
TPSA :	64.99 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) :	-8.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	-0.61
Log Po/w (WLOGP) :	0.22
Log Po/w (MLOGP) :	-0.09
Log Po/w (SILICOS-IT) :	1.29
Consensus Log Po/w :	0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.14
Solubility :	158.0 mg/ml ; 0.731 mol/l
Class :	Very soluble
Log S (Ali) :	-0.28
Solubility :	113.0 mg/ml ; 0.521 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.4
Solubility :	8.63 mg/ml ; 0.0399 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.07

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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