1,3,6,8-Tetrabromopyrene

Introduction

CAS No. :	128-63-2	MDL No. :	MFCD00428682
Formula :	C16H6Br4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZKBKRTZIYOKNRG-UHFFFAOYSA-N
M.W :	517.84	Pubchem ID :	67188
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	100.95
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.85
Log Po/w (XLOGP3) :	7.8
Log Po/w (WLOGP) :	7.63
Log Po/w (MLOGP) :	7.1
Log Po/w (SILICOS-IT) :	7.38
Consensus Log Po/w :	6.75

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-8.56
Solubility :	0.00000144 mg/ml ; 0.0000000028 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.65
Solubility :	0.0000117 mg/ml ; 0.0000000226 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.79
Solubility :	0.0000000836 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.98

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine