1-Bromopyrene

Introduction

CAS No. :	1714-29-0	MDL No. :	MFCD00015767
Formula :	C16H9Br	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HYGLETVERPVXOS-UHFFFAOYSA-N
M.W :	281.15	Pubchem ID :	159627
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
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 :	77.85
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.88
Log Po/w (XLOGP3) :	5.68
Log Po/w (WLOGP) :	5.35
Log Po/w (MLOGP) :	5.28
Log Po/w (SILICOS-IT) :	5.44
Consensus Log Po/w :	4.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.86
Solubility :	0.00039 mg/ml ; 0.00000139 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.45
Solubility :	0.00101 mg/ml ; 0.00000359 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.43
Solubility :	0.0000104 mg/ml ; 0.0000000371 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

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

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