Fmoc-Glu(Edans)-OH

Introduction

CAS No. :	193475-66-0	MDL No. :	MFCD01076138
Formula :	C32H31N3O8S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HPYLYODKLGEPPX-NDEPHWFRSA-N
M.W :	617.67	Pubchem ID :	2756062
Synonyms :

Physicochemical Properties

Num. heavy atoms :	44
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.22
Num. rotatable bonds :	15
Num. H-bond acceptors :	8.0
Num. H-bond donors :	5.0
Molar Refractivity :	163.59
TPSA :	179.51 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	3.97
Log Po/w (WLOGP) :	5.28
Log Po/w (MLOGP) :	2.48
Log Po/w (SILICOS-IT) :	3.13
Consensus Log Po/w :	3.53

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-5.55
Solubility :	0.00174 mg/ml ; 0.00000281 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.44
Solubility :	0.0000224 mg/ml ; 0.0000000363 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.41
Solubility :	0.000000239 mg/ml ; 0.0000000004 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.9

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:

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