5,6-Dibromothieno[2,3-d]pyrimidin-4(3H)-one

Introduction

CAS No. :	1239460-82-2	MDL No. :	MFCD25956965
Formula :	C6H2Br2N2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VPUOHESABWTXNI-UHFFFAOYSA-N
M.W :	309.97	Pubchem ID :	59636660
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.64
TPSA :	73.99 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) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	2.44
Log Po/w (WLOGP) :	2.51
Log Po/w (MLOGP) :	2.02
Log Po/w (SILICOS-IT) :	4.18
Consensus Log Po/w :	2.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.85
Solubility :	0.0434 mg/ml ; 0.00014 mol/l
Class :	Soluble
Log S (Ali) :	-3.64
Solubility :	0.0715 mg/ml ; 0.000231 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.19
Solubility :	0.0199 mg/ml ; 0.0000641 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.54

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

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