6-((((9H-Fluoren-9-yl)methoxy)carbonyl)(methyl)amino)hexanoic acid

Introduction

CAS No. :	173690-47-6	MDL No. :	MFCD30596881
Formula :	C22H25NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PNRDWMGJZQEECF-UHFFFAOYSA-N
M.W :	367.44	Pubchem ID :	11760344
Synonyms :		Chemical Name :	6-((((9H-Fluoren-9-yl)methoxy)carbonyl)(methyl)amino)hexanoic acid

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.36
Num. rotatable bonds :	10
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	104.49
TPSA :	66.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	3.81
Log Po/w (WLOGP) :	4.51
Log Po/w (MLOGP) :	3.22
Log Po/w (SILICOS-IT) :	3.85
Consensus Log Po/w :	3.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.19
Solubility :	0.0239 mg/ml ; 0.000065 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.91
Solubility :	0.00454 mg/ml ; 0.0000123 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.12
Solubility :	0.000279 mg/ml ; 0.00000076 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.64

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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