3-Bromo-4,5-dimethylpyridine

Introduction

CAS No. :	27063-98-5	MDL No. :	MFCD11656269
Formula :	C7H8BrN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WWNHLCQMASFRBX-UHFFFAOYSA-N
M.W :	186.05	Pubchem ID :	14003069
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.87
TPSA :	12.89 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) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	2.27
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	2.94
Consensus Log Po/w :	2.32

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.225 mg/ml ; 0.00121 mol/l
Class :	Soluble
Log S (Ali) :	-2.18
Solubility :	1.24 mg/ml ; 0.00665 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.65
Solubility :	0.0415 mg/ml ; 0.000223 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.45

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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