5-Bromo-4-cyclopropylpyrimidine

Introduction

CAS No. :	1346697-39-9	MDL No. :	MFCD19688785
Formula :	C7H7BrN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AJHZEZBUHSHXIR-UHFFFAOYSA-N
M.W :	199.05	Pubchem ID :	53645907
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.2
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) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	1.47
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	2.61
Consensus Log Po/w :	1.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.38
Solubility :	0.833 mg/ml ; 0.00419 mol/l
Class :	Soluble
Log S (Ali) :	-1.62
Solubility :	4.8 mg/ml ; 0.0241 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.11
Solubility :	0.155 mg/ml ; 0.00078 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

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

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