5-((3-Chlorophenyl)amino)benzo[c][2,6]naphthyridine-8-carboxylic acid

Introduction

CAS No. :	1009820-21-6	MDL No. :	MFCD13184796
Formula :	C19H12ClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MUOKSQABCJCOPU-UHFFFAOYSA-N
M.W :	349.77	Pubchem ID :	24748573
Synonyms :	CX-4945	Chemical Name :	5-((3-Chlorophenyl)amino)benzo[c][2,6]naphthyridine-8-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	98.56
TPSA :	75.11 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	4.4
Log Po/w (WLOGP) :	4.88
Log Po/w (MLOGP) :	3.01
Log Po/w (SILICOS-IT) :	3.69
Consensus Log Po/w :	3.62

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.17
Solubility :	0.00234 mg/ml ; 0.00000669 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.69
Solubility :	0.000707 mg/ml ; 0.00000202 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.52
Solubility :	0.0000105 mg/ml ; 0.00000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

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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