6-Phenoxynicotinic acid

Introduction

CAS No. :	51362-38-0	MDL No. :	MFCD02682068
Formula :	C12H9NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GFEUNYLQJDQNAN-UHFFFAOYSA-N
M.W :	215.20	Pubchem ID :	2776497
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.71
TPSA :	59.42 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) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	2.24
Log Po/w (WLOGP) :	2.57
Log Po/w (MLOGP) :	0.59
Log Po/w (SILICOS-IT) :	1.89
Consensus Log Po/w :	1.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.94
Solubility :	0.246 mg/ml ; 0.00114 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.162 mg/ml ; 0.000753 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.66
Solubility :	0.0468 mg/ml ; 0.000217 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

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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