(4-((6-(Allyl(methyl)amino)hexyl)oxy)-2-fluorophenyl)(4-bromophenyl)methanone fumarate

Introduction

CAS No. :	189197-69-1	MDL No. :	MFCD05865242
Formula :	C27H31BrFNO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XCYAYLWZCRGKDS-WLHGVMLRSA-N
M.W :	564.44	Pubchem ID :	9959583
Synonyms :		Chemical Name :	(4-((6-(Allyl(methyl)amino)hexyl)oxy)-2-fluorophenyl)(4-bromophenyl)methanone fumarate

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.3
Num. rotatable bonds :	14
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	140.56
TPSA :	104.14 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.16
Log Po/w (XLOGP3) :	3.41
Log Po/w (WLOGP) :	6.01
Log Po/w (MLOGP) :	3.61
Log Po/w (SILICOS-IT) :	6.81
Consensus Log Po/w :	5.0

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.81
Solubility :	0.00873 mg/ml ; 0.0000155 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.28
Solubility :	0.00298 mg/ml ; 0.00000529 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.62
Solubility :	0.00000137 mg/ml ; 0.0000000024 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.58

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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