Methyl 1-(5-bromopyrimidin-2-yl)cyclopropanecarboxylate

Introduction

CAS No. :	1447607-69-3	MDL No. :	MFCD25542298
Formula :	C9H9BrN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HZNFYESIZQQWCI-UHFFFAOYSA-N
M.W :	257.08	Pubchem ID :	71743534
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.98
TPSA :	52.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	1.06
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	0.98
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.22
Solubility :	1.55 mg/ml ; 0.00601 mol/l
Class :	Soluble
Log S (Ali) :	-1.74
Solubility :	4.63 mg/ml ; 0.018 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.4
Solubility :	0.101 mg/ml ; 0.000394 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.97

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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