2,2'-((2-Nitro-1,4-phenylene)bis(azanediyl))diethanol

Introduction

CAS No. :	84041-77-0	MDL No. :	MFCD00239474
Formula :	C10H15N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HWQZRURILVPDGN-UHFFFAOYSA-N
M.W :	241.24	Pubchem ID :	5488740
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	65.81
TPSA :	110.34 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) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.34
Log Po/w (XLOGP3) :	2.25
Log Po/w (WLOGP) :	0.02
Log Po/w (MLOGP) :	0.2
Log Po/w (SILICOS-IT) :	-1.41
Consensus Log Po/w :	0.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.676 mg/ml ; 0.0028 mol/l
Class :	Soluble
Log S (Ali) :	-4.2
Solubility :	0.0151 mg/ml ; 0.0000626 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.36
Solubility :	1.06 mg/ml ; 0.0044 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.75

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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