1-(9H-Fluoren-9-yl)-3-oxo-2,7,10-trioxa-4-azadodecan-12-oic acid

Introduction

CAS No. :	166108-71-0	MDL No. :	MFCD01321015
Formula :	C21H23NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XQPYRJIMPDBGRW-UHFFFAOYSA-N
M.W :	385.41	Pubchem ID :	2756092
Synonyms :	Fmoc-NH-PEG2-CH2COOH	Chemical Name :	1-(9H-Fluoren-9-yl)-3-oxo-2,7,10-trioxa-4-azadodecan-12-oic acid

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	12
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	101.76
TPSA :	94.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.04
Log Po/w (XLOGP3) :	2.36
Log Po/w (WLOGP) :	2.64
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	2.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.24
Solubility :	0.221 mg/ml ; 0.000573 mol/l
Class :	Soluble
Log S (Ali) :	-3.98
Solubility :	0.0407 mg/ml ; 0.000106 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.91
Solubility :	0.00047 mg/ml ; 0.00000122 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.93

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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