2,7-Dibromopyrene

Introduction

CAS No. :	102587-98-4	MDL No. :	MFCD09909862
Formula :	C16H8Br2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IGTQPXMEWQTTBJ-UHFFFAOYSA-N
M.W :	360.04	Pubchem ID :	13615479
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
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 :	85.55
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) :	-3.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.29
Log Po/w (XLOGP3) :	6.41
Log Po/w (WLOGP) :	6.11
Log Po/w (MLOGP) :	5.9
Log Po/w (SILICOS-IT) :	6.08
Consensus Log Po/w :	5.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.77
Solubility :	0.0000614 mg/ml ; 0.00000017 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.2
Solubility :	0.000226 mg/ml ; 0.000000627 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.24
Solubility :	0.00000207 mg/ml ; 0.0000000057 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.53

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

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