1,5-Naphthyridine-4,8-diol

Introduction

CAS No. :	28312-61-0	MDL No. :	MFCD18072493
Formula :	C8H6N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HIFGQHDKDFDJPC-UHFFFAOYSA-N
M.W :	162.15	Pubchem ID :	12344397
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.58
TPSA :	66.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	0.5
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	-0.33
Log Po/w (SILICOS-IT) :	0.97
Consensus Log Po/w :	0.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	2.71 mg/ml ; 0.0167 mol/l
Class :	Very soluble
Log S (Ali) :	-1.46
Solubility :	5.61 mg/ml ; 0.0346 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.17
Solubility :	1.1 mg/ml ; 0.00679 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

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

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