(R)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-(perfluorophenyl)butanoic acid

Introduction

CAS No. :	269398-94-9	MDL No. :	MFCD01860941
Formula :	C25H18F5NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HCBMYXPXBOUBBR-GFCCVEGCSA-N
M.W :	491.41	Pubchem ID :	7009773
Synonyms :

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.2
Num. rotatable bonds :	9
Num. H-bond acceptors :	9.0
Num. H-bond donors :	2.0
Molar Refractivity :	114.26
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.11
Log Po/w (XLOGP3) :	5.08
Log Po/w (WLOGP) :	7.41
Log Po/w (MLOGP) :	5.48
Log Po/w (SILICOS-IT) :	6.59
Consensus Log Po/w :	5.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.87
Solubility :	0.000657 mg/ml ; 0.00000134 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.41
Solubility :	0.000191 mg/ml ; 0.000000388 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.08
Solubility :	0.000000411 mg/ml ; 0.0000000008 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.29

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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