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

Introduction

CAS No. :	117106-20-4	MDL No. :	MFCD02094431
Formula :	C24H29NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VIUVLZHFMIFLHU-VFNWGFHPSA-N
M.W :	411.49	Pubchem ID :	7010372
Synonyms :		Chemical Name :	(2S,3R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)(methyl)amino)-3-(tert-butoxy)butanoic acid

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.42
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	115.23
TPSA :	76.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.33
Log Po/w (XLOGP3) :	4.14
Log Po/w (WLOGP) :	4.52
Log Po/w (MLOGP) :	2.83
Log Po/w (SILICOS-IT) :	3.56
Consensus Log Po/w :	3.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.7
Solubility :	0.00818 mg/ml ; 0.0000199 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.44
Solubility :	0.00148 mg/ml ; 0.00000359 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.49
Solubility :	0.00132 mg/ml ; 0.00000321 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.61

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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