(2S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(1-(tert-butoxycarbonyl)indolin-3-yl)propanoic

Introduction

CAS No. :	854890-33-8	MDL No. :	MFCD09752162
Formula :	C31H32N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LIFXOFSMECUJGF-SYCQMTRVSA-N
M.W :	528.60	Pubchem ID :	51340549
Synonyms :

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.32
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	150.43
TPSA :	105.17 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.97
Log Po/w (XLOGP3) :	5.31
Log Po/w (WLOGP) :	5.53
Log Po/w (MLOGP) :	3.83
Log Po/w (SILICOS-IT) :	4.17
Consensus Log Po/w :	4.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.08
Solubility :	0.000442 mg/ml ; 0.000000835 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.27
Solubility :	0.0000284 mg/ml ; 0.0000000537 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.79
Solubility :	0.00000857 mg/ml ; 0.0000000162 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.97

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