N6-(((9H-Fluoren-9-yl)methoxy)carbonyl)-D-lysine

Introduction

CAS No. :	212140-39-1	MDL No. :	MFCD00190887
Formula :	C21H24N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RAQBUPMYCNRBCQ-LJQANCHMSA-N
M.W :	368.43	Pubchem ID :	67274319
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
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 :	102.3
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) :	-8.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	0.54
Log Po/w (WLOGP) :	3.11
Log Po/w (MLOGP) :	-0.03
Log Po/w (SILICOS-IT) :	2.89
Consensus Log Po/w :	1.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.13
Solubility :	2.71 mg/ml ; 0.00736 mol/l
Class :	Soluble
Log S (Ali) :	-2.25
Solubility :	2.09 mg/ml ; 0.00567 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.73
Solubility :	0.000684 mg/ml ; 0.00000186 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.86

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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