Phenazine-2,3-diamine

Introduction

CAS No. :	655-86-7	MDL No. :	MFCD00160693
Formula :	C12H10N4	Boiling Point :	-
Linear Structure Formula :	C12H6N2(NH2)2	InChI Key :	VZPGINJWPPHRLS-UHFFFAOYSA-N
M.W :	210.23	Pubchem ID :	410099
Synonyms :	2,3-Phenazinediamine	Chemical Name :	Phenazine-2,3-diamine

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	65.85
TPSA :	77.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.34
Log Po/w (XLOGP3) :	1.27
Log Po/w (WLOGP) :	1.96
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	1.47
Consensus Log Po/w :	1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.59
Solubility :	0.539 mg/ml ; 0.00256 mol/l
Class :	Soluble
Log S (Ali) :	-2.5
Solubility :	0.66 mg/ml ; 0.00314 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.29
Solubility :	0.0107 mg/ml ; 0.0000511 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

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

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