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

Introduction

CAS No. :	865352-21-2	MDL No. :	MFCD17215631
Formula :	C21H21NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CPJQXKHZCVDRSX-LJQANCHMSA-N
M.W :	351.40	Pubchem ID :	70700659
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	99.12
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	4.15
Log Po/w (WLOGP) :	3.94
Log Po/w (MLOGP) :	2.93
Log Po/w (SILICOS-IT) :	3.71
Consensus Log Po/w :	3.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.38
Solubility :	0.0146 mg/ml ; 0.0000416 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.45
Solubility :	0.00126 mg/ml ; 0.00000358 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.74
Solubility :	0.000641 mg/ml ; 0.00000182 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.85

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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