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

Introduction

CAS No. :	252049-06-2	MDL No. :	MFCD02094575
Formula :	C20H21NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YBKRZKSVPNEMQK-XIKOKIGWSA-N
M.W :	355.38	Pubchem ID :	7010400
Synonyms :		Chemical Name :	(2S,3R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)(methyl)amino)-3-hydroxybutanoic acid

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.3
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	96.04
TPSA :	87.07 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) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	2.62
Log Po/w (WLOGP) :	2.7
Log Po/w (MLOGP) :	1.97
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	2.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.57
Solubility :	0.0949 mg/ml ; 0.000267 mol/l
Class :	Soluble
Log S (Ali) :	-4.1
Solubility :	0.0283 mg/ml ; 0.0000797 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.01
Solubility :	0.0345 mg/ml ; 0.0000971 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.05

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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