2,2',2'',2'''-((((4-Chlorophenyl)methylene)bis(4,1-phenylene))bis(azanetriyl))tetrakis(ethan-1-ol)

Introduction

CAS No. :	342777-54-2	MDL No. :	MFCD00483554
Formula :	C27H33ClN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QCXQLSGBOUUVNH-UHFFFAOYSA-N
M.W :	485.01	Pubchem ID :	542158
Synonyms :		Chemical Name :	2,2',2'',2'''-((((4-Chlorophenyl)methylene)bis(4,1-phenylene))bis(azanetriyl))tetrakis(ethan-1-ol)

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.33
Num. rotatable bonds :	13
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	137.68
TPSA :	87.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.51
Log Po/w (XLOGP3) :	3.43
Log Po/w (WLOGP) :	3.1
Log Po/w (MLOGP) :	2.74
Log Po/w (SILICOS-IT) :	4.31
Consensus Log Po/w :	3.42

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.54
Solubility :	0.0139 mg/ml ; 0.0000287 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.95
Solubility :	0.00549 mg/ml ; 0.0000113 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.54
Solubility :	0.0000138 mg/ml ; 0.0000000285 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	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