2-Methoxypyridine

Introduction

CAS No. :	1628-89-3	MDL No. :	MFCD00006262
Formula :	C6H7NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IWTFOFMTUOBLHG-UHFFFAOYSA-N
M.W :	109.13	Pubchem ID :	74201
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.73
TPSA :	22.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	1.34
Log Po/w (WLOGP) :	1.09
Log Po/w (MLOGP) :	0.54
Log Po/w (SILICOS-IT) :	1.4
Consensus Log Po/w :	1.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.85
Solubility :	1.54 mg/ml ; 0.0141 mol/l
Class :	Very soluble
Log S (Ali) :	-1.41
Solubility :	4.28 mg/ml ; 0.0392 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.09
Solubility :	0.891 mg/ml ; 0.00817 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.35

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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