2-((4-Methoxyphenyl)amino)isonicotinic acid

Introduction

CAS No. :	85726-29-0	MDL No. :	MFCD09414717
Formula :	C13H12N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NFNZDFAVQAEUDV-UHFFFAOYSA-N
M.W :	244.25	Pubchem ID :	13082141
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.23
TPSA :	71.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	0.3
Log Po/w (SILICOS-IT) :	1.58
Consensus Log Po/w :	1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.99
Solubility :	0.251 mg/ml ; 0.00103 mol/l
Class :	Soluble
Log S (Ali) :	-3.37
Solubility :	0.105 mg/ml ; 0.000431 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.1
Solubility :	0.0194 mg/ml ; 0.0000793 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

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

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