1,4-Dioxo-1,2,3,4-tetrahydrophthalazine-6-carboxylic acid

Introduction

CAS No. :	42972-13-4	MDL No. :	MFCD06371360
Formula :	C9H6N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FXXJJBDOKNNGQF-UHFFFAOYSA-N
M.W :	206.16	Pubchem ID :	309056
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	52.15
TPSA :	103.02 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) :	-7.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.36
Log Po/w (XLOGP3) :	-0.36
Log Po/w (WLOGP) :	-0.09
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	1.56
Consensus Log Po/w :	0.52

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.32
Solubility :	9.9 mg/ml ; 0.048 mol/l
Class :	Very soluble
Log S (Ali) :	-1.34
Solubility :	9.4 mg/ml ; 0.0456 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.52
Solubility :	0.618 mg/ml ; 0.003 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

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

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