7-Bromo-5,8-difluoro-3,4-dihydronaphthalen-1(2H)-one

Introduction

CAS No. :	1341073-10-6	MDL No. :	MFCD19671581
Formula :	C13H18O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MMYXHOJQTUXBBJ-UHFFFAOYSA-N
M.W :	261.06	Pubchem ID :	64213899
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.91
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) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	2.91
Log Po/w (WLOGP) :	4.09
Log Po/w (MLOGP) :	3.52
Log Po/w (SILICOS-IT) :	4.46
Consensus Log Po/w :	3.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.61
Solubility :	0.0642 mg/ml ; 0.000246 mol/l
Class :	Soluble
Log S (Ali) :	-2.93
Solubility :	0.307 mg/ml ; 0.00118 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.81
Solubility :	0.00405 mg/ml ; 0.0000155 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.17

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

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