(S)-2,6-Diaminohexanoic acid 2-(4-isobutylphenyl)propanoic acid salt

Introduction

CAS No. :	57469-77-9	MDL No. :	MFCD01716155
Formula :	C19H32N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IHHXIUAEPKVVII-ZSCHJXSPSA-N
M.W :	352.47	Pubchem ID :	9841440
Synonyms :	Ibuprofen Lysine;(±)-Ibuprofen L-lysine;Arflamin, Ibuprofen lysinate, Ibuprofen lysine, NeoProfen, Saren	Chemical Name :	(S)-2,6-Diaminohexanoic acid 2-(4-isobutylphenyl)propanoic acid salt

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.58
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	100.32
TPSA :	126.64 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	-2.01
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	-0.25
Log Po/w (SILICOS-IT) :	3.15
Consensus Log Po/w :	1.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.34
Solubility :	160.0 mg/ml ; 0.454 mol/l
Class :	Very soluble
Log S (Ali) :	-0.12
Solubility :	264.0 mg/ml ; 0.75 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.44
Solubility :	0.128 mg/ml ; 0.000363 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.21

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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