Lithium Phenyl(2,4,6-trimethylbenzoyl)phosphinate

Introduction

CAS No. :	85073-19-4	MDL No. :	MFCD29472537
Formula :	C16H16LiO3P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JUYQFRXNMVWASF-UHFFFAOYSA-M
M.W :	294.21	Pubchem ID :	68384915
Synonyms :	Lithium phenyl-2,4,6-trimethylbenzoylphosphinate	Chemical Name :	Lithium Phenyl(2,4,6-trimethylbenzoyl)phosphinate

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.04
TPSA :	67.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-11.86
Log Po/w (XLOGP3) :	2.98
Log Po/w (WLOGP) :	3.79
Log Po/w (MLOGP) :	2.69
Log Po/w (SILICOS-IT) :	3.43
Consensus Log Po/w :	0.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.77
Solubility :	0.0504 mg/ml ; 0.000171 mol/l
Class :	Soluble
Log S (Ali) :	-4.05
Solubility :	0.0262 mg/ml ; 0.000089 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.46
Solubility :	0.00102 mg/ml ; 0.00000345 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.71

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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