Fmoc-Lys(Me)3-OH Chloride

Introduction

CAS No. :	201004-29-7	MDL No. :	MFCD00672333
Formula :	C24H31ClN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	446.97	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.42
Num. rotatable bonds :	11
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	122.24
TPSA :	75.63 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) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.02
Log Po/w (XLOGP3) :	4.61
Log Po/w (WLOGP) :	0.86
Log Po/w (MLOGP) :	-0.64
Log Po/w (SILICOS-IT) :	3.41
Consensus Log Po/w :	1.24

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.08
Solubility :	0.00375 mg/ml ; 0.0000084 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.92
Solubility :	0.000533 mg/ml ; 0.00000119 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.27
Solubility :	0.0000239 mg/ml ; 0.0000000535 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.35

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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