1-(Bromomethyl)pyrene

Introduction

CAS No. :	2595-90-6	MDL No. :	MFCD00269937
Formula :	C17H11Br	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UGMXRPVWWWDPFC-UHFFFAOYSA-N
M.W :	295.17	Pubchem ID :	1274043
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.06
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	82.98
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) :	-4.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.9
Log Po/w (XLOGP3) :	5.59
Log Po/w (WLOGP) :	5.33
Log Po/w (MLOGP) :	5.24
Log Po/w (SILICOS-IT) :	5.79
Consensus Log Po/w :	4.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.78
Solubility :	0.000486 mg/ml ; 0.00000165 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.35
Solubility :	0.00131 mg/ml ; 0.00000445 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.83
Solubility :	0.00000436 mg/ml ; 0.0000000148 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P264-P271-P273-P280-P302+P352-P304+P340-P305+P351+P338-P310-P321-P332+P313-P362-P403+P233-P405-P501	UN#:	3261
Hazard Statements:	H315-H318-H335-H413	Packing Group:	Ⅲ
GHS Pictogram:

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