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

Introduction

CAS No. :	1654740-73-4	MDL No. :	MFCD16294357
Formula :	C20H21NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LHBCOPWWQKLECJ-UHFFFAOYSA-N
M.W :	355.38	Pubchem ID :	57638735
Synonyms :		Chemical Name :	3-(2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)ethoxy)propanoic acid

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.3
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	95.87
TPSA :	84.86 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 :	No
Log Kp (skin permeation) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.94
Log Po/w (XLOGP3) :	2.41
Log Po/w (WLOGP) :	3.02
Log Po/w (MLOGP) :	1.97
Log Po/w (SILICOS-IT) :	3.04
Consensus Log Po/w :	2.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.24
Solubility :	0.203 mg/ml ; 0.000571 mol/l
Class :	Soluble
Log S (Ali) :	-3.83
Solubility :	0.0521 mg/ml ; 0.000147 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.79
Solubility :	0.000574 mg/ml ; 0.00000161 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.78

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	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