1,4-Diformylpiperazine

Introduction

CAS No. :	4164-39-0	MDL No. :	MFCD00006153
Formula :	C6H10N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CBLGQEBXWDKYDI-UHFFFAOYSA-N
M.W :	142.16	Pubchem ID :	77821
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.64
TPSA :	40.62 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) :	-7.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	-0.98
Log Po/w (WLOGP) :	-1.84
Log Po/w (MLOGP) :	-0.15
Log Po/w (SILICOS-IT) :	-0.25
Consensus Log Po/w :	-0.42

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.03
Solubility :	152.0 mg/ml ; 1.07 mol/l
Class :	Highly soluble
Log S (Ali) :	0.61
Solubility :	583.0 mg/ml ; 4.1 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.47
Solubility :	416.0 mg/ml ; 2.92 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.13

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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