1,7-Naphthyridin-2(1H)-one

Introduction

CAS No. :	54920-82-0	MDL No. :	MFCD08236271
Formula :	C8H6N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FQAJSEWFBJSSOY-UHFFFAOYSA-N
M.W :	146.15	Pubchem ID :	589676
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.36
TPSA :	45.75 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) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.15
Log Po/w (XLOGP3) :	0.26
Log Po/w (WLOGP) :	0.92
Log Po/w (MLOGP) :	0.45
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	0.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.58
Solubility :	3.82 mg/ml ; 0.0261 mol/l
Class :	Very soluble
Log S (Ali) :	-0.78
Solubility :	24.2 mg/ml ; 0.165 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.21
Solubility :	0.0895 mg/ml ; 0.000612 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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