1,6-Naphthyridine-2-carboximidamide hydrochloride

Introduction

CAS No. :	1179360-44-1	MDL No. :	MFCD12755571
Formula :	C9H9ClN4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BXXXFOITPZXWFP-UHFFFAOYSA-N
M.W :	208.65	Pubchem ID :	46839660
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.77
TPSA :	75.65 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) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.22
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	0.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.36
Solubility :	0.901 mg/ml ; 0.00432 mol/l
Class :	Soluble
Log S (Ali) :	-2.41
Solubility :	0.82 mg/ml ; 0.00393 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.06
Solubility :	0.183 mg/ml ; 0.000877 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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