Lithium acetylacetonate

Introduction

CAS No. :	18115-70-3	MDL No. :	MFCD00013496
Formula :	C5H6LiO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	105.04	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	24.98
TPSA :	34.14 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) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.4
Log Po/w (WLOGP) :	0.25
Log Po/w (MLOGP) :	-0.02
Log Po/w (SILICOS-IT) :	0.68
Consensus Log Po/w :	0.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.61
Solubility :	25.7 mg/ml ; 0.245 mol/l
Class :	Very soluble
Log S (Ali) :	-0.68
Solubility :	21.8 mg/ml ; 0.207 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.88
Solubility :	13.9 mg/ml ; 0.132 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.0

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P201-P202-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338-P308+P313-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335-H361	Packing Group:	N/A
GHS Pictogram:

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