(R)-3-((((9H-Ffluoren-9-yl)methoxy)carbonyl)amino)-4-(4-bromophenyl)butanoic acid

Introduction

CAS No. :	331763-76-9	MDL No. :	MFCD01860918
Formula :	C25H22BrNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SZPFLELHTJMABC-GOSISDBHSA-N
M.W :	480.35	Pubchem ID :	7009739
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.2
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	122.17
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 :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.55
Log Po/w (XLOGP3) :	5.27
Log Po/w (WLOGP) :	5.37
Log Po/w (MLOGP) :	4.21
Log Po/w (SILICOS-IT) :	5.12
Consensus Log Po/w :	4.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.97
Solubility :	0.00051 mg/ml ; 0.00000106 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.61
Solubility :	0.000118 mg/ml ; 0.000000247 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.54
Solubility :	0.00000137 mg/ml ; 0.0000000028 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.09

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