2-Bromo-5-nitropyrimidine

Introduction

CAS No. :	1210824-80-8	MDL No. :	MFCD07778612
Formula :	C4H2BrN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LTZZMWXCPNGVNJ-UHFFFAOYSA-N
M.W :	203.98	Pubchem ID :	44631870
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.55
TPSA :	71.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.1
Log Po/w (XLOGP3) :	1.06
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	-0.74
Log Po/w (SILICOS-IT) :	-0.38
Consensus Log Po/w :	0.44

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	1.44 mg/ml ; 0.00707 mol/l
Class :	Soluble
Log S (Ali) :	-2.15
Solubility :	1.43 mg/ml ; 0.007 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.89
Solubility :	2.62 mg/ml ; 0.0129 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

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

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