H-Gly-Gly-Gly-OH

Introduction

CAS No. :	556-33-2	MDL No. :	MFCD00036223
Formula :	C6H11N3O4	Boiling Point :	-
Linear Structure Formula :	NH3CH2CONHCH2CONHCH2CO2	InChI Key :	XKUKSGPZAADMRA-UHFFFAOYSA-N
M.W :	189.17	Pubchem ID :	11161
Synonyms :	H-Gly-Gly-Gly-OH;Triglycine	Chemical Name :	H-Gly-Gly-Gly-OH

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	41.44
TPSA :	121.52 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-9.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.33
Log Po/w (XLOGP3) :	-2.68
Log Po/w (WLOGP) :	-2.74
Log Po/w (MLOGP) :	-2.29
Log Po/w (SILICOS-IT) :	-1.85
Consensus Log Po/w :	-1.98

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.14
Solubility :	2600.0 mg/ml ; 13.7 mol/l
Class :	Highly soluble
Log S (Ali) :	0.68
Solubility :	901.0 mg/ml ; 4.76 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.11
Solubility :	146.0 mg/ml ; 0.771 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

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

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