3-Aminotetrahydrofuran-3-carboxylic acid

Introduction

CAS No. :	125218-55-5	MDL No. :	MFCD08460976
Formula :	C5H9NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ATUWXXVBEAYCSQ-UHFFFAOYSA-N
M.W :	131.13	Pubchem ID :	543662
Synonyms :		Chemical Name :	3-Aminotetrahydrofuran-3-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	29.64
TPSA :	72.55 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) :	-9.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.67
Log Po/w (XLOGP3) :	-3.56
Log Po/w (WLOGP) :	-0.81
Log Po/w (MLOGP) :	-3.44
Log Po/w (SILICOS-IT) :	-0.2
Consensus Log Po/w :	-1.47

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.66
Solubility :	5940.0 mg/ml ; 45.3 mol/l
Class :	Highly soluble
Log S (Ali) :	2.62
Solubility :	54600.0 mg/ml ; 416.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.3
Solubility :	263.0 mg/ml ; 2.01 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

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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