1-(9H-Fluoren-9-yl)-3-oxo-2,7,10,13,16-pentaoxa-4-azaoctadecan-18-oic acid

Introduction

CAS No. :	437655-95-3	MDL No. :	MFCD26142981
Formula :	C25H31NO8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XPNLDOFYRFOXLR-UHFFFAOYSA-N
M.W :	473.52	Pubchem ID :	66615355
Synonyms :		Chemical Name :	1-(9H-Fluoren-9-yl)-3-oxo-2,7,10,13,16-pentaoxa-4-azaoctadecan-18-oic acid

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.44
Num. rotatable bonds :	18
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	123.16
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) :	-7.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.14
Log Po/w (XLOGP3) :	2.06
Log Po/w (WLOGP) :	2.68
Log Po/w (MLOGP) :	0.68
Log Po/w (SILICOS-IT) :	3.76
Consensus Log Po/w :	2.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.15
Solubility :	0.338 mg/ml ; 0.000713 mol/l
Class :	Soluble
Log S (Ali) :	-4.05
Solubility :	0.042 mg/ml ; 0.0000886 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.93
Solubility :	0.0000555 mg/ml ; 0.000000117 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.47

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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