1,5-Naphthyridine

Introduction

CAS No. :	254-79-5	MDL No. :	MFCD00039727
Formula :	C8H6N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VMLKTERJLVWEJJ-UHFFFAOYSA-N
M.W :	130.15	Pubchem ID :	136070
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) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	1.22
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	2.05
Consensus Log Po/w :	1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	0.91 mg/ml ; 0.00699 mol/l
Class :	Soluble
Log S (Ali) :	-1.36
Solubility :	5.7 mg/ml ; 0.0438 mol/l
Class :	Very 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 :	1.27

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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