(R)-3-((tert-Butoxycarbonyl)amino)-4-(3-(trifluoromethyl)phenyl)butanoic acid

Introduction

CAS No. :	269726-74-1	MDL No. :	MFCD01860969
Formula :	C16H20F3NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ATUJVGXTABSYTK-GFCCVEGCSA-N
M.W :	347.33	Pubchem ID :	7009814
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	9
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	81.15
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	3.33
Log Po/w (WLOGP) :	4.77
Log Po/w (MLOGP) :	3.1
Log Po/w (SILICOS-IT) :	3.21
Consensus Log Po/w :	3.42

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 :	0.0722 mg/ml ; 0.000208 mol/l
Class :	Soluble
Log S (Ali) :	-4.59
Solubility :	0.00883 mg/ml ; 0.0000254 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.43
Solubility :	0.0129 mg/ml ; 0.0000372 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.04

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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