Ethyl 1-(4-bromophenyl)cyclopropanecarboxylate

Introduction

CAS No. :	1215205-50-7	MDL No. :	MFCD15143548
Formula :	C12H13BrO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KCCISTCYYRKGFF-UHFFFAOYSA-N
M.W :	269.13	Pubchem ID :	53216840
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.2
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.07
Log Po/w (XLOGP3) :	3.11
Log Po/w (WLOGP) :	2.98
Log Po/w (MLOGP) :	3.14
Log Po/w (SILICOS-IT) :	3.75
Consensus Log Po/w :	3.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.5
Solubility :	0.0851 mg/ml ; 0.000316 mol/l
Class :	Soluble
Log S (Ali) :	-3.33
Solubility :	0.126 mg/ml ; 0.000467 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.55
Solubility :	0.00759 mg/ml ; 0.0000282 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.92

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

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