2,5-Dibromo-4-methylpyrimidine

Introduction

CAS No. :	171408-73-4	MDL No. :	MFCD13193658
Formula :	C5H4Br2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IRPNRIMHCGWJMZ-UHFFFAOYSA-N
M.W :	251.91	Pubchem ID :	66521322
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.4
TPSA :	25.78 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) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	2.32
Log Po/w (WLOGP) :	2.31
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	2.74
Consensus Log Po/w :	2.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.36
Solubility :	0.111 mg/ml ; 0.00044 mol/l
Class :	Soluble
Log S (Ali) :	-2.5
Solubility :	0.797 mg/ml ; 0.00316 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.75
Solubility :	0.0449 mg/ml ; 0.000178 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.81

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

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