Alloc-Lys(Fmoc)-OH

Introduction

CAS No. :	186350-56-1	MDL No. :	MFCD09263339
Formula :	C25H28N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SVGIXLCPDFRQJL-QFIPXVFZSA-N
M.W :	452.50	Pubchem ID :	10950465
Synonyms :

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.32
Num. rotatable bonds :	15
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	122.82
TPSA :	113.96 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.73
Log Po/w (XLOGP3) :	4.12
Log Po/w (WLOGP) :	4.06
Log Po/w (MLOGP) :	2.52
Log Po/w (SILICOS-IT) :	3.7
Consensus Log Po/w :	3.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.52
Solubility :	0.0137 mg/ml ; 0.0000302 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.22
Solubility :	0.000273 mg/ml ; 0.000000603 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.61
Solubility :	0.000112 mg/ml ; 0.000000247 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.35

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338-P261-P342+P311	UN#:	N/A
Hazard Statements:	H319-H315-H335	Packing Group:	N/A
GHS Pictogram:

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