(2-Amino-5-bromophenyl)(2-fluorophenyl)methanone

Introduction

CAS No. :	1479-58-9	MDL No. :	MFCD00038380
Formula :	C13H9BrFNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XCOKDXNGCQXFCV-UHFFFAOYSA-N
M.W :	294.12	Pubchem ID :	73865
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.38
TPSA :	43.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	3.93
Log Po/w (WLOGP) :	3.83
Log Po/w (MLOGP) :	3.39
Log Po/w (SILICOS-IT) :	3.74
Consensus Log Po/w :	3.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.53
Solubility :	0.00868 mg/ml ; 0.0000295 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.53
Solubility :	0.0086 mg/ml ; 0.0000292 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.63
Solubility :	0.000694 mg/ml ; 0.00000236 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

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

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