Dimethyl 2,2'-((azanediylbis(methylene))bis(4,1-phenylene))diacetate hydrochloride

Introduction

CAS No. :	1666113-02-5	MDL No. :	MFCD28401007
Formula :	C20H24ClNO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UXWZVKZAHZTZLX-UHFFFAOYSA-N
M.W :	377.86	Pubchem ID :	91667868
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.3
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	102.2
TPSA :	64.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.16
Log Po/w (WLOGP) :	2.91
Log Po/w (MLOGP) :	2.99
Log Po/w (SILICOS-IT) :	4.16
Consensus Log Po/w :	2.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.86
Solubility :	0.0528 mg/ml ; 0.00014 mol/l
Class :	Soluble
Log S (Ali) :	-4.19
Solubility :	0.0245 mg/ml ; 0.0000649 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.7
Solubility :	0.0000747 mg/ml ; 0.000000198 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.15

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
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