Fmoc-β-Ala-OPfp

Introduction

CAS No. :	149303-38-8	MDL No. :	MFCD00237655
Formula :	C24H16F5NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HKRARRDDNQDLOY-UHFFFAOYSA-N
M.W :	477.38	Pubchem ID :	11363567
Synonyms :

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.17
Num. rotatable bonds :	9
Num. H-bond acceptors :	9.0
Num. H-bond donors :	1.0
Molar Refractivity :	109.4
TPSA :	64.63 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.55
Log Po/w (XLOGP3) :	4.94
Log Po/w (WLOGP) :	7.32
Log Po/w (MLOGP) :	5.55
Log Po/w (SILICOS-IT) :	6.5
Consensus Log Po/w :	5.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.71
Solubility :	0.000931 mg/ml ; 0.00000195 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.03
Solubility :	0.000441 mg/ml ; 0.000000923 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.36
Solubility :	0.000000208 mg/ml ; 0.0000000004 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.85

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