N2-Boc-N6-(2,2,2-trifluoroacetyl)-L-lysine

Introduction

CAS No. :	16965-06-3	MDL No. :	MFCD00037104
Formula :	C13H21F3N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DEIYNDIFGSDDCY-QMMMGPOBSA-N
M.W :	342.31	Pubchem ID :	7009540
Synonyms :		Chemical Name :	N2-Boc-N6-(2,2,2-trifluoroacetyl)-L-lysine

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.77
Num. rotatable bonds :	12
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	74.08
TPSA :	104.73 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	2.06
Log Po/w (WLOGP) :	3.07
Log Po/w (MLOGP) :	1.06
Log Po/w (SILICOS-IT) :	1.53
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	1.16 mg/ml ; 0.0034 mol/l
Class :	Soluble
Log S (Ali) :	-3.89
Solubility :	0.0443 mg/ml ; 0.000129 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.73
Solubility :	0.643 mg/ml ; 0.00188 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.12

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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