1-(9H-Fluoren-9-yl)-3-oxo-2,7,10,13,16-pentaoxa-4-azanonadecan-19-oic acid

Introduction

CAS No. :	557756-85-1	MDL No. :	MFCD06656472
Formula :	C26H33NO8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NUHRPLKTAAVHCZ-UHFFFAOYSA-N
M.W :	487.54	Pubchem ID :	2756186
Synonyms :		Chemical Name :	1-(9H-Fluoren-9-yl)-3-oxo-2,7,10,13,16-pentaoxa-4-azanonadecan-19-oic acid

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.46
Num. rotatable bonds :	19
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	127.97
TPSA :	112.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.78
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	3.07
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	4.17
Consensus Log Po/w :	2.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.1
Solubility :	0.384 mg/ml ; 0.000788 mol/l
Class :	Soluble
Log S (Ali) :	-3.96
Solubility :	0.0536 mg/ml ; 0.00011 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.32
Solubility :	0.0000233 mg/ml ; 0.0000000478 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.65

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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