4-Chloro-3-methoxy-2-methylpyridine 1-oxide

Introduction

CAS No. :	122307-41-9	MDL No. :	MFCD03093995
Formula :	C7H8ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TWXMQDRFBLSXFN-UHFFFAOYSA-N
M.W :	173.60	Pubchem ID :	5083929
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.07
TPSA :	34.69 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) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	1.29
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	1.12
Consensus Log Po/w :	1.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.8
Solubility :	2.78 mg/ml ; 0.016 mol/l
Class :	Very soluble
Log S (Ali) :	-1.17
Solubility :	11.7 mg/ml ; 0.0673 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.75
Solubility :	3.05 mg/ml ; 0.0176 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

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

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