2-(4-Methylpiperazin-1-yl)-5-nitrobenzonitrile

Introduction

CAS No. :	451459-92-0	MDL No. :	MFCD02939906
Formula :	C12H14N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LFOKDMGRKXOPEC-UHFFFAOYSA-N
M.W :	246.27	Pubchem ID :	2905812
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.24
TPSA :	76.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	1.4
Log Po/w (WLOGP) :	0.46
Log Po/w (MLOGP) :	0.02
Log Po/w (SILICOS-IT) :	-0.71
Consensus Log Po/w :	0.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.36
Solubility :	1.07 mg/ml ; 0.00433 mol/l
Class :	Soluble
Log S (Ali) :	-2.6
Solubility :	0.616 mg/ml ; 0.0025 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.04
Solubility :	2.25 mg/ml ; 0.00914 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

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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