2-(Bromomethyl)-4-methoxy-3,5-dimethylpyridine hydrobromide

Introduction

CAS No. :	629625-30-5	MDL No. :	MFCD31698473
Formula :	C9H13Br2NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DTSWHFKRLKMZDZ-UHFFFAOYSA-N
M.W :	311.01	Pubchem ID :	85890583
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.54
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) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.12
Log Po/w (WLOGP) :	3.41
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	3.25
Consensus Log Po/w :	2.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.94
Solubility :	0.0354 mg/ml ; 0.000114 mol/l
Class :	Soluble
Log S (Ali) :	-3.25
Solubility :	0.174 mg/ml ; 0.000558 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.19
Solubility :	0.02 mg/ml ; 0.0000644 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.15

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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