N-Fmoc-N'-Boc-N'-isopropyl-L-lysine

Introduction

CAS No. :	201003-48-7	MDL No. :	MFCD00080276
Formula :	C29H38N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LUGFCMICCJNLBC-VWLOTQADSA-N
M.W :	510.62	Pubchem ID :	51340513
Synonyms :		Chemical Name :	N-Fmoc-N'-Boc-N'-isopropyl-L-lysine

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.48
Num. rotatable bonds :	15
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	142.66
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) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.85
Log Po/w (XLOGP3) :	5.44
Log Po/w (WLOGP) :	5.79
Log Po/w (MLOGP) :	3.4
Log Po/w (SILICOS-IT) :	4.45
Consensus Log Po/w :	4.59

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.68
Solubility :	0.00106 mg/ml ; 0.00000207 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.4
Solubility :	0.0000201 mg/ml ; 0.0000000394 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.01
Solubility :	0.0000498 mg/ml ; 0.0000000975 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.83

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