5-Bromo-2-(4-nitrophenoxy)pyrimidine

Introduction

CAS No. :	1185158-29-5	MDL No. :	MFCD09743705
Formula :	C10H6BrN3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JNHTWWLXXMPNNQ-UHFFFAOYSA-N
M.W :	296.08	Pubchem ID :	46738267
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.07
TPSA :	80.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	2.58
Log Po/w (WLOGP) :	2.94
Log Po/w (MLOGP) :	1.06
Log Po/w (SILICOS-IT) :	0.46
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.63
Solubility :	0.0701 mg/ml ; 0.000237 mol/l
Class :	Soluble
Log S (Ali) :	-3.93
Solubility :	0.0351 mg/ml ; 0.000119 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.13
Solubility :	0.0218 mg/ml ; 0.0000736 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.12

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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