(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)pentanedioic acid

Introduction

CAS No. :	121343-82-6	MDL No. :	MFCD00237657
Formula :	C20H19NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QEPWHIXHJNNGLU-KRWDZBQOSA-N
M.W :	369.37	Pubchem ID :	7019018
Synonyms :		Chemical Name :	(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)pentanedioic acid

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	96.56
TPSA :	112.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	2.54
Log Po/w (WLOGP) :	2.84
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	2.28
Consensus Log Po/w :	2.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.47
Solubility :	0.127 mg/ml ; 0.000343 mol/l
Class :	Soluble
Log S (Ali) :	-4.56
Solubility :	0.0102 mg/ml ; 0.0000276 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.65
Solubility :	0.00819 mg/ml ; 0.0000222 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.83

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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