Racemic-4,12-dibromo[2.2]paracyclophane

Introduction

CAS No. :	23927-40-4	MDL No. :	MFCD00184346
Formula :	C16H14Br2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QDMAXRJHDMKTQH-UHFFFAOYSA-N
M.W :	366.09	Pubchem ID :	5200652
Synonyms :		Chemical Name :	Racemic-4,12-dibromo[2.2]paracyclophane

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	83.92
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.97
Log Po/w (XLOGP3) :	5.82
Log Po/w (WLOGP) :	5.1
Log Po/w (MLOGP) :	5.77
Log Po/w (SILICOS-IT) :	6.0
Consensus Log Po/w :	5.13

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.27
Solubility :	0.000197 mg/ml ; 0.000000537 mol/l
Class :	Poorly soluble
Log S (Ali) :	-5.59
Solubility :	0.00094 mg/ml ; 0.00000257 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.68
Solubility :	0.00000772 mg/ml ; 0.0000000211 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.69

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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