2,2'-[4-(2-Hydroxyethylamino)-3-nitrophenylimino]diethanol

Introduction

CAS No. :	33229-34-4	MDL No. :	MFCD00071762
Formula :	C12H19N3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MIWUTEVJIISHCP-UHFFFAOYSA-N
M.W :	285.30	Pubchem ID :	36383
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	76.68
TPSA :	121.78 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) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	-0.4
Log Po/w (MLOGP) :	-0.01
Log Po/w (SILICOS-IT) :	-1.67
Consensus Log Po/w :	0.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.31
Solubility :	1.4 mg/ml ; 0.00492 mol/l
Class :	Soluble
Log S (Ali) :	-3.87
Solubility :	0.0382 mg/ml ; 0.000134 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.86
Solubility :	3.89 mg/ml ; 0.0136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.97

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

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