(2R,3S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-hydroxybutanoic acid

Introduction

CAS No. :	157355-81-2	MDL No. :	MFCD00153365
Formula :	C19H19NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OYULCCKKLJPNPU-APPDUMDISA-N
M.W :	341.36	Pubchem ID :	6992532
Synonyms :	(((9H-Fluoren-9-yl)methoxy)carbonyl)-D-threonine	Chemical Name :	(2R,3S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-hydroxybutanoic acid

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.26
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	91.14
TPSA :	95.86 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) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	2.44
Log Po/w (WLOGP) :	2.36
Log Po/w (MLOGP) :	1.74
Log Po/w (SILICOS-IT) :	2.15
Consensus Log Po/w :	2.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.39
Solubility :	0.14 mg/ml ; 0.00041 mol/l
Class :	Soluble
Log S (Ali) :	-4.1
Solubility :	0.0274 mg/ml ; 0.0000801 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.35
Solubility :	0.0152 mg/ml ; 0.0000446 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.94

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

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