Fmoc-Lys-OH.HCl

Introduction

CAS No. :	139262-23-0	MDL No. :	MFCD00190889
Formula :	C21H25ClN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MVMZFAIUUXYFGY-FYZYNONXSA-N
M.W :	404.89	Pubchem ID :	11858928
Synonyms :	Fmoc-Lys-OH (hydrochloride)	Chemical Name :	Fmoc-Lys-OH.HCl

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	109.26
TPSA :	101.65 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.34
Log Po/w (WLOGP) :	3.91
Log Po/w (MLOGP) :	2.41
Log Po/w (SILICOS-IT) :	2.89
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.57 mg/ml ; 0.00141 mol/l
Class :	Soluble
Log S (Ali) :	-3.08
Solubility :	0.34 mg/ml ; 0.000839 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.73
Solubility :	0.000752 mg/ml ; 0.00000186 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.01

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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