(R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-5-methoxy-5-oxopentanoic acid

Introduction

CAS No. :	1481642-14-1	MDL No. :	MFCD23381239
Formula :	C21H21NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RULINAWEYRMHHQ-GOSISDBHSA-N
M.W :	383.40	Pubchem ID :	59025317
Synonyms :		Chemical Name :	(R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-5-methoxy-5-oxopentanoic acid

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	10
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	100.88
TPSA :	101.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	2.87
Log Po/w (WLOGP) :	2.93
Log Po/w (MLOGP) :	2.13
Log Po/w (SILICOS-IT) :	2.83
Consensus Log Po/w :	2.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.68
Solubility :	0.0797 mg/ml ; 0.000208 mol/l
Class :	Soluble
Log S (Ali) :	-4.67
Solubility :	0.0082 mg/ml ; 0.0000214 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.34
Solubility :	0.00173 mg/ml ; 0.00000452 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.98

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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