1,8-Diazanaphthalene

Introduction

CAS No. :	254-60-4	MDL No. :	MFCD00059751
Formula :	C8H6N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FLBAYUMRQUHISI-UHFFFAOYSA-N
M.W :	130.15	Pubchem ID :	136069
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.54
TPSA :	25.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	1.28
Log Po/w (SILICOS-IT) :	2.05
Consensus Log Po/w :	1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.74
Solubility :	0.24 mg/ml ; 0.00184 mol/l
Class :	Soluble
Log S (Ali) :	-2.31
Solubility :	0.633 mg/ml ; 0.00486 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.29
Solubility :	0.0667 mg/ml ; 0.000513 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.09

Signal Word:	Danger	Class:	9
Precautionary Statements:	P264-P270-P273-P280-P301+P312+P330-P305+P351+P338+P310-P501	UN#:	3077
Hazard Statements:	H302-H318-H412	Packing Group:	Ⅲ
GHS Pictogram:

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