2-(5H-Chromeno[2,3-b]pyridin-7-yl)propanoic acid

Introduction

CAS No. :	52549-17-4	MDL No. :	MFCD00866111
Formula :	C15H13NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TVQZAMVBTVNYLA-UHFFFAOYSA-N
M.W :	255.27	Pubchem ID :	4888
Synonyms :	Y 8004;Pyranoprofen	Chemical Name :	2-(5H-Chromeno[2,3-b]pyridin-7-yl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.12
TPSA :	59.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	2.97
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	2.95
Consensus Log Po/w :	2.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.49
Solubility :	0.0825 mg/ml ; 0.000323 mol/l
Class :	Soluble
Log S (Ali) :	-3.65
Solubility :	0.0568 mg/ml ; 0.000222 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.37
Solubility :	0.0109 mg/ml ; 0.0000429 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.22

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

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