(R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(3,5-difluorophenyl)propanoic acid

Introduction

CAS No. :	205526-25-6	MDL No. :	MFCD00797580
Formula :	C24H19F2NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UYEQBZISDRNPFC-JOCHJYFZSA-N
M.W :	423.41	Pubchem ID :	7021067
Synonyms :		Chemical Name :	(R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(3,5-difluorophenyl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.17
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	109.57
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	4.84
Log Po/w (WLOGP) :	5.34
Log Po/w (MLOGP) :	4.17
Log Po/w (SILICOS-IT) :	4.89
Consensus Log Po/w :	4.4

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.42
Solubility :	0.00162 mg/ml ; 0.00000384 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.16
Solubility :	0.000292 mg/ml ; 0.000000689 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.91
Solubility :	0.00000527 mg/ml ; 0.0000000124 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.04

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:
Hazard Statements:	H302-H312-H332	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