Sodium 5-((3-chlorophenyl)amino)benzo[c][2,6]naphthyridine-8-carboxylate

Introduction

CAS No. :	1309357-15-0	MDL No. :	MFCD28385881
Formula :	C19H11ClN3NaO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ODDAAPQSODILSN-UHFFFAOYSA-M
M.W :	371.75	Pubchem ID :	49788959
Synonyms :	CX-4945 sodium salt;CX-4945 Sodium	Chemical Name :	Sodium 5-((3-chlorophenyl)amino)benzo[c][2,6]naphthyridine-8-carboxylate

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	96.61
TPSA :	77.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-10.63
Log Po/w (XLOGP3) :	4.4
Log Po/w (WLOGP) :	3.54
Log Po/w (MLOGP) :	3.28
Log Po/w (SILICOS-IT) :	3.69
Consensus Log Po/w :	0.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.29
Solubility :	0.00191 mg/ml ; 0.00000515 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.75
Solubility :	0.000655 mg/ml ; 0.00000176 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.52
Solubility :	0.0000111 mg/ml ; 0.00000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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