2-((2-Amino-4-nitrophenyl)amino)ethanol

Introduction

CAS No. :	56932-44-6	MDL No. :	MFCD00156329
Formula :	C8H11N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OWMQBFHMJVSJSA-UHFFFAOYSA-N
M.W :	197.19	Pubchem ID :	3648504
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	54.94
TPSA :	104.1 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) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.93
Log Po/w (XLOGP3) :	0.37
Log Po/w (WLOGP) :	0.4
Log Po/w (MLOGP) :	0.38
Log Po/w (SILICOS-IT) :	-1.61
Consensus Log Po/w :	0.09

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.35
Solubility :	8.83 mg/ml ; 0.0448 mol/l
Class :	Very soluble
Log S (Ali) :	-2.12
Solubility :	1.49 mg/ml ; 0.00756 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.71
Solubility :	3.84 mg/ml ; 0.0195 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

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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