2-Amino-7-isopropyl-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylic acid

Introduction

CAS No. :	68302-57-8	MDL No. :	MFCD00864790
Formula :	C16H14N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SGRYPYWGNKJSDL-UHFFFAOYSA-N
M.W :	298.29	Pubchem ID :	2161
Synonyms :	AA673;Amoxanox;Amoxanox, Brand name: Aphthasol.;Elics;CHX3673	Chemical Name :	2-Amino-7-isopropyl-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.19
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	83.73
TPSA :	106.42 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 :	No
Log Kp (skin permeation) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	3.08
Log Po/w (WLOGP) :	2.75
Log Po/w (MLOGP) :	0.7
Log Po/w (SILICOS-IT) :	2.64
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.97
Solubility :	0.0321 mg/ml ; 0.000107 mol/l
Class :	Soluble
Log S (Ali) :	-4.98
Solubility :	0.00311 mg/ml ; 0.0000104 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.74
Solubility :	0.0054 mg/ml ; 0.0000181 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.91

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

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