N-Lauroyl-L-glutamic acid

Introduction

CAS No. :	3397-65-7	MDL No. :	MFCD06410798
Formula :	C17H31NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AVBJHQDHVYGQLS-AWEZNQCLSA-N
M.W :	329.43	Pubchem ID :	93133
Synonyms :		Chemical Name :	N-Lauroyl-L-glutamic acid

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	16
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	90.38
TPSA :	103.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	4.18
Log Po/w (WLOGP) :	3.34
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	3.41
Consensus Log Po/w :	3.13

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.46
Solubility :	0.114 mg/ml ; 0.000347 mol/l
Class :	Soluble
Log S (Ali) :	-6.07
Solubility :	0.000283 mg/ml ; 0.000000858 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-3.9
Solubility :	0.042 mg/ml ; 0.000127 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.19

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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