138498-97-2 2-(Tetrahydrofuran-3-yl)acetic acid

Introduction

CAS No. :	138498-97-2	MDL No. :	MFCD06411265
Formula :	C6H10O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JSWKBJIKVSXWDJ-UHFFFAOYSA-N
M.W :	130.14	Pubchem ID :	4244905
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.7
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) :	-7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.17
Log Po/w (XLOGP3) :	-0.04
Log Po/w (WLOGP) :	0.5
Log Po/w (MLOGP) :	0.0
Log Po/w (SILICOS-IT) :	0.81
Consensus Log Po/w :	0.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.49
Solubility :	42.1 mg/ml ; 0.324 mol/l
Class :	Very soluble
Log S (Ali) :	-0.49
Solubility :	42.4 mg/ml ; 0.326 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.24
Solubility :	74.9 mg/ml ; 0.575 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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