8-Bromoguanine

Introduction

CAS No. :	3066-84-0	MDL No. :	MFCD00055976
Formula :	C5H4BrN5O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CRYCZDRIXVHNQB-UHFFFAOYSA-N
M.W :	230.02	Pubchem ID :	135408829
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	46.61
TPSA :	100.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.17
Log Po/w (XLOGP3) :	-0.05
Log Po/w (WLOGP) :	0.0
Log Po/w (MLOGP) :	-0.49
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	0.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.79
Solubility :	3.73 mg/ml ; 0.0162 mol/l
Class :	Very soluble
Log S (Ali) :	-1.61
Solubility :	5.66 mg/ml ; 0.0246 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.57
Solubility :	0.613 mg/ml ; 0.00267 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P280-P301+P310	UN#:	2811
Hazard Statements:	H301-H317	Packing Group:	Ⅲ
GHS Pictogram:

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