(S)-6-Amino-2-((S)-2-(2-aminoacetamido)-3-(1H-imidazol-4-yl)propanamido)hexanoic acid

Introduction

CAS No. :	49557-75-7	MDL No. :	MFCD00036754
Formula :	C14H24N6O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MVORZMQFXBLMHM-QWRGUYRKSA-N
M.W :	340.38	Pubchem ID :	73587
Synonyms :	GHK;NSC 379527;GHK, Gly-His-Lys, NSC 379527;Gly-His-Lys	Chemical Name :	(S)-6-Amino-2-((S)-2-(2-aminoacetamido)-3-(1H-imidazol-4-yl)propanamido)hexanoic acid

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	13
Num. H-bond acceptors :	7.0
Num. H-bond donors :	6.0
Molar Refractivity :	84.81
TPSA :	176.22 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-11.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.4
Log Po/w (XLOGP3) :	-4.38
Log Po/w (WLOGP) :	-1.91
Log Po/w (MLOGP) :	-2.42
Log Po/w (SILICOS-IT) :	-0.41
Consensus Log Po/w :	-1.74

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.51
Solubility :	11100.0 mg/ml ; 32.6 mol/l
Class :	Highly soluble
Log S (Ali) :	1.29
Solubility :	6690.0 mg/ml ; 19.6 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.38
Solubility :	1.4 mg/ml ; 0.00412 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.59

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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