2-Bromo-2-(2-fluorophenyl)-1-cyclopropylethanone

Introduction

CAS No. :	204205-33-4	MDL No. :	MFCD11977644
Formula :	C11H10BrFO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LMCZCCDXOZGIND-UHFFFAOYSA-N
M.W :	257.10	Pubchem ID :	23435871
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.55
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	2.99
Log Po/w (WLOGP) :	3.27
Log Po/w (MLOGP) :	3.12
Log Po/w (SILICOS-IT) :	3.87
Consensus Log Po/w :	3.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.44
Solubility :	0.094 mg/ml ; 0.000366 mol/l
Class :	Soluble
Log S (Ali) :	-3.01
Solubility :	0.25 mg/ml ; 0.000972 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.13
Solubility :	0.0191 mg/ml ; 0.0000743 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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