Fmoc-D-Lys(Fmoc)-OH

Introduction

CAS No. :	75932-02-4	MDL No. :	MFCD00270743
Formula :	C36H34N2O6	Boiling Point :	-
Linear Structure Formula :	C15H11O2NHCH((CH2)4NHC15H11O2)COOH	InChI Key :	BMJRTKDVFXYEFS-MGBGTMOVSA-N
M.W :	590.67	Pubchem ID :	22816294
Synonyms :

Physicochemical Properties

Num. heavy atoms :	44
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.25
Num. rotatable bonds :	15
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	166.46
TPSA :	113.96 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.94
Log Po/w (XLOGP3) :	6.59
Log Po/w (WLOGP) :	6.69
Log Po/w (MLOGP) :	4.27
Log Po/w (SILICOS-IT) :	6.02
Consensus Log Po/w :	5.5

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-7.07
Solubility :	0.0000506 mg/ml ; 0.0000000856 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.78
Solubility :	0.000000974 mg/ml ; 0.0000000016 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.07
Solubility :	0.000000005 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.18

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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