477-73-6 3,7-Diamino-2,8-dimethyl-5-phenylphenazin-5-ium chloride

Introduction

CAS No. :	477-73-6	MDL No. :	MFCD00011759
Formula :	C20H19ClN4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OARRHUQTFTUEOS-UHFFFAOYSA-N
M.W :	350.84	Pubchem ID :	2723800
Synonyms :		Chemical Name :	3,7-Diamino-2,8-dimethyl-5-phenylphenazin-5-ium chloride

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	107.51
TPSA :	68.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.99
Log Po/w (XLOGP3) :	4.59
Log Po/w (WLOGP) :	0.47
Log Po/w (MLOGP) :	3.46
Log Po/w (SILICOS-IT) :	3.18
Consensus Log Po/w :	2.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.43
Solubility :	0.00129 mg/ml ; 0.00000369 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.76
Solubility :	0.000611 mg/ml ; 0.00000174 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.74
Solubility :	0.0000643 mg/ml ; 0.000000183 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.34

Signal Word:	Warning	Class:
Precautionary Statements:	P501-P201-P264-P280-P308+P313-P337+P313	UN#:
Hazard Statements:	H315-H319-H341	Packing Group:
GHS Pictogram:

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