1-(9H-Fluoren-9-yl)-3-oxo-2,7,10,13-tetraoxa-4-azapentadecan-15-oic acid

Introduction

CAS No. :	139338-72-0	MDL No. :	MFCD13182400
Formula :	C23H27NO7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XNOJSAOJCBOZTA-UHFFFAOYSA-N
M.W :	429.46	Pubchem ID :	57884360
Synonyms :		Chemical Name :	1-(9H-Fluoren-9-yl)-3-oxo-2,7,10,13-tetraoxa-4-azapentadecan-15-oic acid

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.39
Num. rotatable bonds :	15
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	112.46
TPSA :	103.32 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) :	-7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.49
Log Po/w (XLOGP3) :	2.21
Log Po/w (WLOGP) :	2.66
Log Po/w (MLOGP) :	1.04
Log Po/w (SILICOS-IT) :	3.37
Consensus Log Po/w :	2.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.19
Solubility :	0.276 mg/ml ; 0.000644 mol/l
Class :	Soluble
Log S (Ali) :	-4.01
Solubility :	0.0416 mg/ml ; 0.0000968 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.42
Solubility :	0.000161 mg/ml ; 0.000000376 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.2

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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