N,N-Diethyl-4-methylpiperazine-1-carboxamide 2-hydroxypropane-1,2,3-tricarboxylate

Introduction

CAS No. :	1642-54-2	MDL No. :	MFCD00039124
Formula :	C16H29N3O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	391.42	Pubchem ID :	-
Synonyms :		Chemical Name :	N,N-Diethyl-4-methylpiperazine-1-carboxamide 2-hydroxypropane-1,2,3-tricarboxylate

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	9
Num. H-bond acceptors :	9.0
Num. H-bond donors :	4.0
Molar Refractivity :	102.65
TPSA :	158.92 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-11.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	-4.01
Log Po/w (WLOGP) :	-1.31
Log Po/w (MLOGP) :	-0.92
Log Po/w (SILICOS-IT) :	0.0
Consensus Log Po/w :	-0.9

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	0.85
Solubility :	2790.0 mg/ml ; 7.14 mol/l
Class :	Highly soluble
Log S (Ali) :	1.27
Solubility :	7330.0 mg/ml ; 18.7 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.92
Solubility :	46.7 mg/ml ; 0.119 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.28

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P264-P270-P271-P284-P301+P312+P330-P304+P340+P310-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H302-H330	Packing Group:	Ⅱ
GHS Pictogram:

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