5-Morpholinopicolinic acid

Introduction

CAS No. :	1072103-29-7	MDL No. :	MFCD18251373
Formula :	C10H12N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JMXNPUFRQXPBAT-UHFFFAOYSA-N
M.W :	208.21	Pubchem ID :	58252580
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.92
TPSA :	62.66 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) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.34
Log Po/w (XLOGP3) :	0.46
Log Po/w (WLOGP) :	0.24
Log Po/w (MLOGP) :	-1.24
Log Po/w (SILICOS-IT) :	0.79
Consensus Log Po/w :	0.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.58
Solubility :	5.42 mg/ml ; 0.026 mol/l
Class :	Very soluble
Log S (Ali) :	-1.34
Solubility :	9.42 mg/ml ; 0.0452 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.59
Solubility :	5.34 mg/ml ; 0.0256 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

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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