(S)-2-((tert-Butoxycarbonyl)amino)-3-(4-ethoxyphenyl)propanoic acid

Introduction

CAS No. :	76757-91-0	MDL No. :	MFCD00065601
Formula :	C16H23NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NCLAAKQIHUIOIV-ZDUSSCGKSA-N
M.W :	309.36	Pubchem ID :	7017903
Synonyms :		Chemical Name :	(S)-2-((tert-Butoxycarbonyl)amino)-3-(4-ethoxyphenyl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	82.64
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) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	3.4
Log Po/w (WLOGP) :	2.61
Log Po/w (MLOGP) :	1.93
Log Po/w (SILICOS-IT) :	2.14
Consensus Log Po/w :	2.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.51
Solubility :	0.0961 mg/ml ; 0.000311 mol/l
Class :	Soluble
Log S (Ali) :	-4.86
Solubility :	0.00426 mg/ml ; 0.0000138 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.69
Solubility :	0.0627 mg/ml ; 0.000203 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.91

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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