7,8-Dihydro-1,6-naphthyridin-5(6H)-one

Introduction

CAS No. :	155058-02-9	MDL No. :	MFCD00928591
Formula :	C8H8N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GYQAXMJLFPXZAU-UHFFFAOYSA-N
M.W :	148.16	Pubchem ID :	10176210
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.0
TPSA :	41.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.24
Log Po/w (XLOGP3) :	0.2
Log Po/w (WLOGP) :	-0.01
Log Po/w (MLOGP) :	0.25
Log Po/w (SILICOS-IT) :	1.62
Consensus Log Po/w :	0.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.29
Solubility :	7.63 mg/ml ; 0.0515 mol/l
Class :	Very soluble
Log S (Ali) :	-0.64
Solubility :	33.9 mg/ml ; 0.229 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.77
Solubility :	0.249 mg/ml ; 0.00168 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

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

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