Tetrahydrofuran-2-carboxylic acid

Introduction

CAS No. :	16874-33-2	MDL No. :	MFCD00022473
Formula :	C5H8O3	Boiling Point :	-
Linear Structure Formula :	C4H7O(COOH)	InChI Key :	UJJLJRQIPMGXEZ-UHFFFAOYSA-N
M.W :	116.12	Pubchem ID :	86079
Synonyms :		Chemical Name :	Tetrahydrofuran-2-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) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	0.2
Log Po/w (WLOGP) :	0.25
Log Po/w (MLOGP) :	-0.38
Log Po/w (SILICOS-IT) :	0.54
Consensus Log Po/w :	0.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.62
Solubility :	27.9 mg/ml ; 0.24 mol/l
Class :	Very soluble
Log S (Ali) :	-0.74
Solubility :	21.3 mg/ml ; 0.184 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 :	2.06

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	3265
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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