(R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-sulfopropanoic acid

Introduction

CAS No. :	751470-47-0	MDL No. :	MFCD02682540
Formula :	C18H17NO7S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BUTKUPGRCQCTTA-INIZCTEOSA-N
M.W :	391.40	Pubchem ID :	46737376
Synonyms :		Chemical Name :	(R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-sulfopropanoic acid

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.22
Num. rotatable bonds :	8
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	95.71
TPSA :	138.38 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	2.95
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	0.8
Consensus Log Po/w :	1.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.06
Solubility :	0.344 mg/ml ; 0.000878 mol/l
Class :	Soluble
Log S (Ali) :	-4.09
Solubility :	0.0321 mg/ml ; 0.000082 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.21
Solubility :	0.0242 mg/ml ; 0.0000619 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.2

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