5-Bromo-2,3-dimethoxypyridine

Introduction

CAS No. :	52605-98-8	MDL No. :	MFCD11052853
Formula :	C7H8BrNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VSXDRIVAPWWONE-UHFFFAOYSA-N
M.W :	218.05	Pubchem ID :	12563084
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	44.92
TPSA :	31.35 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) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	1.82
Log Po/w (WLOGP) :	1.86
Log Po/w (MLOGP) :	1.04
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	1.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.61
Solubility :	0.535 mg/ml ; 0.00245 mol/l
Class :	Soluble
Log S (Ali) :	-2.1
Solubility :	1.74 mg/ml ; 0.00798 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.14
Solubility :	0.158 mg/ml ; 0.000724 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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