(2S)-4-Methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid

Introduction

CAS No. :	3160-47-2	MDL No. :	MFCD00133585
Formula :	C13H15NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PHMBNDDHIBIDRQ-JTQLQIEISA-N
M.W :	281.26	Pubchem ID :	7014888
Synonyms :		Chemical Name :	(2S)-4-Methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.31
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.78
TPSA :	101.93 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) :	-7.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	0.89
Log Po/w (WLOGP) :	0.78
Log Po/w (MLOGP) :	0.82
Log Po/w (SILICOS-IT) :	0.7
Consensus Log Po/w :	1.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.77
Solubility :	4.75 mg/ml ; 0.0169 mol/l
Class :	Very soluble
Log S (Ali) :	-2.62
Solubility :	0.682 mg/ml ; 0.00243 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.44
Solubility :	1.01 mg/ml ; 0.0036 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.01

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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