2-Chloro-3,4-dimethoxypyridine hydrochloride

Introduction

CAS No. :	352534-78-2	MDL No. :	MFCD03411871
Formula :	C7H9Cl2NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AOBQXXVCWDAJFE-UHFFFAOYSA-N
M.W :	210.06	Pubchem ID :	24728279
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.2
TPSA :	31.35 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) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.56
Log Po/w (WLOGP) :	2.55
Log Po/w (MLOGP) :	0.79
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	1.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.99
Solubility :	0.213 mg/ml ; 0.00102 mol/l
Class :	Soluble
Log S (Ali) :	-2.87
Solubility :	0.286 mg/ml ; 0.00136 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.89
Solubility :	0.269 mg/ml ; 0.00128 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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