3-Aminophenazin-2-ol

Introduction

CAS No. :	4569-77-1	MDL No. :	MFCD00046921
Formula :	C12H9N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AJIRUIWLEVHQMU-UHFFFAOYSA-N
M.W :	211.22	Pubchem ID :	135408605
Synonyms :		Chemical Name :	3-Aminophenazin-2-ol

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	63.47
TPSA :	72.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	1.6
Log Po/w (WLOGP) :	2.08
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	1.71
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.331 mg/ml ; 0.00157 mol/l
Class :	Soluble
Log S (Ali) :	-2.72
Solubility :	0.399 mg/ml ; 0.00189 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.08
Solubility :	0.0177 mg/ml ; 0.0000838 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

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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