5-Bromo-4-methyl-2-(methylthio)pyrimidine

Introduction

CAS No. :	1294446-69-7	MDL No. :	MFCD29760803
Formula :	C6H7BrN2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WCDRTOTWPGVKIU-UHFFFAOYSA-N
M.W :	219.10	Pubchem ID :	58001708
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.42
TPSA :	51.08 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) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	2.27
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.261 mg/ml ; 0.00119 mol/l
Class :	Soluble
Log S (Ali) :	-2.84
Solubility :	0.313 mg/ml ; 0.00143 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.4
Solubility :	0.0878 mg/ml ; 0.000401 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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