(S)-2-((tert-Butoxycarbonyl)amino)-3-(3-(trifluoromethoxy)phenyl)propanoic acid

Introduction

CAS No. :	1212864-57-7	MDL No. :	MFCD07371975
Formula :	C15H18F3NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RMRFZVYLKTUKNA-NSHDSACASA-N
M.W :	349.30	Pubchem ID :	72208705
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	9
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	78.03
TPSA :	84.86 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) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	3.7
Log Po/w (WLOGP) :	4.37
Log Po/w (MLOGP) :	2.05
Log Po/w (SILICOS-IT) :	2.38
Consensus Log Po/w :	3.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.93
Solubility :	0.0413 mg/ml ; 0.000118 mol/l
Class :	Soluble
Log S (Ali) :	-5.17
Solubility :	0.00235 mg/ml ; 0.00000672 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.76
Solubility :	0.0601 mg/ml ; 0.000172 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.04

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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