Tetrahydrofuran-3-carboxylic acid

Introduction

CAS No. :	89364-31-8	MDL No. :	MFCD00075173
Formula :	C5H8O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BOTREHHXSQGWTR-UHFFFAOYSA-N
M.W :	116.12	Pubchem ID :	4661317
Synonyms :		Chemical Name :	Tetrahydrofuran-3-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	26.89
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) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.93
Log Po/w (XLOGP3) :	-0.26
Log Po/w (WLOGP) :	0.11
Log Po/w (MLOGP) :	-0.38
Log Po/w (SILICOS-IT) :	0.54
Consensus Log Po/w :	0.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.33
Solubility :	54.3 mg/ml ; 0.468 mol/l
Class :	Very soluble
Log S (Ali) :	-0.26
Solubility :	64.0 mg/ml ; 0.551 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.18
Solubility :	177.0 mg/ml ; 1.52 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:
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338+P310-P312-P332+P313-P403+P233-P405-P501	UN#:
Hazard Statements:	H303-H315-H319-H335	Packing Group:
GHS Pictogram:

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