Lithium 3-morpholinopropanoate

Introduction

CAS No. :	1624261-85-3	MDL No. :	MFCD28125515
Formula :	C7H12LiNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FJFWOWFFKRJOKU-UHFFFAOYSA-M
M.W :	165.12	Pubchem ID :	86280111
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.37
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-9.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-12.65
Log Po/w (XLOGP3) :	-2.89
Log Po/w (WLOGP) :	-1.92
Log Po/w (MLOGP) :	-0.5
Log Po/w (SILICOS-IT) :	0.35
Consensus Log Po/w :	-3.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.15
Solubility :	2360.0 mg/ml ; 14.3 mol/l
Class :	Highly soluble
Log S (Ali) :	2.34
Solubility :	36400.0 mg/ml ; 220.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.24
Solubility :	95.7 mg/ml ; 0.579 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

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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