(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(anthracen-9-yl)propanoic acid

Introduction

CAS No. :	268734-27-6	MDL No. :	MFCD00671381
Formula :	C32H25NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OGLRHZZGDZRSHK-PMERELPUSA-N
M.W :	487.55	Pubchem ID :	2761484
Synonyms :

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	26
Fraction Csp3 :	0.12
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	144.67
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
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) :	-4.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	7.14
Log Po/w (WLOGP) :	6.53
Log Po/w (MLOGP) :	4.66
Log Po/w (SILICOS-IT) :	6.12
Consensus Log Po/w :	5.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.35
Solubility :	0.0000216 mg/ml ; 0.0000000444 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.55
Solubility :	0.00000138 mg/ml ; 0.0000000028 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.63
Solubility :	0.0000000114 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.41

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