(R)-2-(((Benzyloxy)carbonyl)amino)-3-fluoropropanoic acid

Introduction

CAS No. :	36369-34-3	MDL No. :	MFCD22372797
Formula :	C11H12FNO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FXFJJOJQOPXMPP-VIFPVBQESA-N
M.W :	241.22	Pubchem ID :	12783166
Synonyms :		Chemical Name :	(R)-2-(((Benzyloxy)carbonyl)amino)-3-fluoropropanoic acid

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.93
TPSA :	75.63 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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	1.41
Log Po/w (WLOGP) :	1.6
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	1.4

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.02
Solubility :	2.29 mg/ml ; 0.00948 mol/l
Class :	Soluble
Log S (Ali) :	-2.6
Solubility :	0.602 mg/ml ; 0.0025 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.66
Solubility :	0.533 mg/ml ; 0.00221 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.68

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-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