(R)-2-(4-Ethyl-2,3-dioxopiperazine-1-carboxamido)-2-(4-hydroxyphenyl)acetic acid

Introduction

CAS No. :	62893-24-7	MDL No. :	MFCD00792472
Formula :	C15H17N3O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IPARGUVYMOMVNU-LLVKDONJSA-N
M.W :	335.31	Pubchem ID :	2733657
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	88.96
TPSA :	127.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.85
Log Po/w (XLOGP3) :	0.85
Log Po/w (WLOGP) :	-1.17
Log Po/w (MLOGP) :	-0.84
Log Po/w (SILICOS-IT) :	-0.61
Consensus Log Po/w :	-0.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.24
Solubility :	1.91 mg/ml ; 0.00571 mol/l
Class :	Soluble
Log S (Ali) :	-3.11
Solubility :	0.263 mg/ml ; 0.000784 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.57
Solubility :	9.09 mg/ml ; 0.0271 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.74

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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