2-(Chloromethyl)-3,4-dimethoxypyridine 1-oxide

Introduction

CAS No. :	953787-47-8	MDL No. :	MFCD09840247
Formula :	C8H10ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RRLZGDPJSCKVJW-UHFFFAOYSA-N
M.W :	203.62	Pubchem ID :	23656860
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.35
TPSA :	43.92 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) :	-7.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	0.23
Log Po/w (WLOGP) :	0.92
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	1.01
Consensus Log Po/w :	0.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.39
Solubility :	8.28 mg/ml ; 0.0407 mol/l
Class :	Very soluble
Log S (Ali) :	-0.71
Solubility :	39.5 mg/ml ; 0.194 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.91
Solubility :	2.51 mg/ml ; 0.0123 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	1759
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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