Boc-D-Lys(Boc)-OH

Introduction

CAS No. :	65360-27-2	MDL No. :	MFCD00076960
Formula :	C16H30N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FBVSXKMMQOZUNU-LLVKDONJSA-N
M.W :	346.42	Pubchem ID :	7349650
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.81
Num. rotatable bonds :	13
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	89.83
TPSA :	113.96 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.86
Log Po/w (XLOGP3) :	2.33
Log Po/w (WLOGP) :	2.66
Log Po/w (MLOGP) :	1.46
Log Po/w (SILICOS-IT) :	1.34
Consensus Log Po/w :	2.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.6
Solubility :	0.875 mg/ml ; 0.00253 mol/l
Class :	Soluble
Log S (Ali) :	-4.36
Solubility :	0.015 mg/ml ; 0.0000434 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.79
Solubility :	0.566 mg/ml ; 0.00163 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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