N2,N6-Di-Boc-L-Lysine 4-Nitrophenyl Ester

Introduction

CAS No. :	2592-19-0	MDL No. :	MFCD00076961
Formula :	C22H33N3O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LYUXBTAUKJETMS-KRWDZBQOSA-N
M.W :	467.51	Pubchem ID :	13455305
Synonyms :		Chemical Name :	N2,N6-Di-Boc-L-Lysine 4-Nitrophenyl Ester

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.59
Num. rotatable bonds :	16
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	123.09
TPSA :	148.78 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.82
Log Po/w (XLOGP3) :	4.05
Log Po/w (WLOGP) :	4.09
Log Po/w (MLOGP) :	2.02
Log Po/w (SILICOS-IT) :	1.09
Consensus Log Po/w :	3.01

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.37
Solubility :	0.02 mg/ml ; 0.0000428 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.88
Solubility :	0.0000619 mg/ml ; 0.000000132 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.89
Solubility :	0.00597 mg/ml ; 0.0000128 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.08

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:

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