(R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(benzylthio)propanoic acid

Introduction

CAS No. :	53298-33-2	MDL No. :	MFCD00065633
Formula :	C25H23NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AKXYVGAAQGLAMD-QHCPKHFHSA-N
M.W :	433.52	Pubchem ID :	11750859
Synonyms :		Chemical Name :	(R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(benzylthio)propanoic acid

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.2
Num. rotatable bonds :	10
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	122.06
TPSA :	100.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	4.83
Log Po/w (WLOGP) :	4.76
Log Po/w (MLOGP) :	3.63
Log Po/w (SILICOS-IT) :	4.54
Consensus Log Po/w :	4.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.34
Solubility :	0.00198 mg/ml ; 0.00000457 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.68
Solubility :	0.00009 mg/ml ; 0.000000208 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.85
Solubility :	0.0000061 mg/ml ; 0.0000000141 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.41

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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