6-Bromophthalazine-1,4-diol

Introduction

CAS No. :	76240-49-8	MDL No. :	MFCD00094997
Formula :	C8H5BrN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UFWQSROUAIPXQJ-UHFFFAOYSA-N
M.W :	241.04	Pubchem ID :	11379478
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.28
TPSA :	66.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	1.74
Log Po/w (WLOGP) :	1.8
Log Po/w (MLOGP) :	2.04
Log Po/w (SILICOS-IT) :	1.62
Consensus Log Po/w :	1.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.0
Solubility :	0.241 mg/ml ; 0.001 mol/l
Class :	Soluble
Log S (Ali) :	-2.75
Solubility :	0.431 mg/ml ; 0.00179 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.04
Solubility :	0.221 mg/ml ; 0.000918 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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