1,3,5,7-tetraazaadamantane benzoylglycinate

Introduction

CAS No. :	5714-73-8	MDL No. :	MFCD00072147
Formula :	C15H21N5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ROAIXOJGRFKICW-UHFFFAOYSA-N
M.W :	319.36	Pubchem ID :	21945
Synonyms :	Hexamine hippurate	Chemical Name :	1,3,5,7-tetraazaadamantane benzoylglycinate

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	97.88
TPSA :	79.36 Ų

Pharmacokinetics

GI absorption :	High
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) :	-9.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	-1.69
Log Po/w (WLOGP) :	-2.04
Log Po/w (MLOGP) :	0.1
Log Po/w (SILICOS-IT) :	-1.51
Consensus Log Po/w :	-0.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.68
Solubility :	66.1 mg/ml ; 0.207 mol/l
Class :	Very soluble
Log S (Ali) :	0.54
Solubility :	1100.0 mg/ml ; 3.44 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.15
Solubility :	4500.0 mg/ml ; 14.1 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.19

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P321-P332+P313-P337+P313-P362	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine