5-(Morpholinomethyl)furan-2-carboxylic acid

Introduction

CAS No. :	26095-36-3	MDL No. :	MFCD00455270
Formula :	C10H13NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NTMWPNLDMTVPBO-UHFFFAOYSA-N
M.W :	211.22	Pubchem ID :	580530
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.64
TPSA :	62.91 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) :	-8.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	-1.94
Log Po/w (WLOGP) :	0.28
Log Po/w (MLOGP) :	-0.35
Log Po/w (SILICOS-IT) :	1.07
Consensus Log Po/w :	0.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.02
Solubility :	223.0 mg/ml ; 1.06 mol/l
Class :	Highly soluble
Log S (Ali) :	1.14
Solubility :	2920.0 mg/ml ; 13.8 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.58
Solubility :	5.53 mg/ml ; 0.0262 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.55

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

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