3-Phenoxypyridine

Introduction

CAS No. :	2176-45-6	MDL No. :	MFCD00234704
Formula :	C11H9NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KDGUIKPOZGYLQJ-UHFFFAOYSA-N
M.W :	171.20	Pubchem ID :	200510
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.75
TPSA :	22.12 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) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	2.87
Log Po/w (MLOGP) :	1.74
Log Po/w (SILICOS-IT) :	2.56
Consensus Log Po/w :	2.38

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.06
Solubility :	0.149 mg/ml ; 0.000873 mol/l
Class :	Soluble
Log S (Ali) :	-2.66
Solubility :	0.373 mg/ml ; 0.00218 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.28
Solubility :	0.00905 mg/ml ; 0.0000528 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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