(2R,3S)-3-(tert-Butoxy)-2-(4-ethyl-2,3-dioxopiperazine-1-carboxamido)butanoic acid

Introduction

CAS No. :	79276-23-6	MDL No. :	MFCD29050420
Formula :	C15H25N3O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IPAOKKSXPSOZRL-VHSXEESVSA-N
M.W :	343.38	Pubchem ID :	91757334
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.73
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	92.41
TPSA :	116.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.26
Log Po/w (XLOGP3) :	0.82
Log Po/w (WLOGP) :	-0.72
Log Po/w (MLOGP) :	-0.86
Log Po/w (SILICOS-IT) :	-0.26
Consensus Log Po/w :	-0.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	3.79 mg/ml ; 0.011 mol/l
Class :	Very soluble
Log S (Ali) :	-2.84
Solubility :	0.492 mg/ml ; 0.00143 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.01
Solubility :	33.8 mg/ml ; 0.0984 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.68

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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