(R)-5-((9H-Fluoren-9-yl)methoxy)-4-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-5-oxopentanoic acid

Introduction

CAS No. :	252049-17-5	MDL No. :	MFCD02094381
Formula :	C34H29NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	547.60	Pubchem ID :	-
Synonyms :		Chemical Name :	(R)-5-((9H-Fluoren-9-yl)methoxy)-4-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-5-oxopentanoic acid

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.21
Num. rotatable bonds :	12
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	153.65
TPSA :	101.93 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) :	-5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.59
Log Po/w (XLOGP3) :	5.98
Log Po/w (WLOGP) :	6.11
Log Po/w (MLOGP) :	4.29
Log Po/w (SILICOS-IT) :	5.96
Consensus Log Po/w :	5.19

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-6.64
Solubility :	0.000124 mg/ml ; 0.000000227 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.9
Solubility :	0.00000694 mg/ml ; 0.0000000127 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.27
Solubility :	0.0000000296 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.1

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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