5-(Benzo[d][1,3]dioxol-5-yl)picolinic acid

Introduction

CAS No. :	1242339-65-6	MDL No. :	MFCD16817622
Formula :	C13H9NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BXNYEVLXUVJXME-UHFFFAOYSA-N
M.W :	243.22	Pubchem ID :	50998566
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.7
TPSA :	68.65 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	2.18
Log Po/w (MLOGP) :	0.03
Log Po/w (SILICOS-IT) :	2.27
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.06
Solubility :	0.21 mg/ml ; 0.000863 mol/l
Class :	Soluble
Log S (Ali) :	-3.22
Solubility :	0.145 mg/ml ; 0.000597 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.67
Solubility :	0.0514 mg/ml ; 0.000211 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

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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