(4-Methylpiperazin-1-yl)(4-nitrophenyl)methanone

Introduction

CAS No. :	21091-98-5	MDL No. :	MFCD00585638
Formula :	C12H15N3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UMRXCSPRJVBXHH-UHFFFAOYSA-N
M.W :	249.27	Pubchem ID :	716396
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.19
TPSA :	69.37 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) :	-7.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	0.18
Log Po/w (WLOGP) :	0.22
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	-0.81
Consensus Log Po/w :	0.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.55
Solubility :	7.07 mg/ml ; 0.0283 mol/l
Class :	Very soluble
Log S (Ali) :	-1.19
Solubility :	15.9 mg/ml ; 0.0639 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.9
Solubility :	3.13 mg/ml ; 0.0126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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