2-Morpholinobutanoic acid

Introduction

CAS No. :	87439-09-6	MDL No. :	MFCD09971250
Formula :	C8H15NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WMDSBNWXSJDRMD-UHFFFAOYSA-N
M.W :	173.21	Pubchem ID :	13022017
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.12
TPSA :	49.77 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) :	-8.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	-1.87
Log Po/w (WLOGP) :	-0.2
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	0.5
Consensus Log Po/w :	-0.02

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.46
Solubility :	502.0 mg/ml ; 2.9 mol/l
Class :	Highly soluble
Log S (Ali) :	1.34
Solubility :	3830.0 mg/ml ; 22.1 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.28
Solubility :	91.7 mg/ml ; 0.53 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

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

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