4,4'-(4-Nitro-1,3-phenylene)dimorpholine

Introduction

CAS No. :	133387-34-5	MDL No. :	MFCD00546019
Formula :	C14H19N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JHXWNZPLYVFBSY-UHFFFAOYSA-N
M.W :	293.32	Pubchem ID :	2829644
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	86.72
TPSA :	70.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	1.25
Log Po/w (WLOGP) :	0.51
Log Po/w (MLOGP) :	0.92
Log Po/w (SILICOS-IT) :	-0.36
Consensus Log Po/w :	0.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	1.02 mg/ml ; 0.00347 mol/l
Class :	Soluble
Log S (Ali) :	-2.33
Solubility :	1.36 mg/ml ; 0.00463 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.14
Solubility :	2.12 mg/ml ; 0.00721 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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