120493-12-1 6-Nitrophthalazine

Introduction

CAS No. :	120493-12-1	MDL No. :	MFCD00475919
Formula :	C8H5N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GVLAWBPLKDRQCZ-UHFFFAOYSA-N
M.W :	175.14	Pubchem ID :	6401002
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.36
TPSA :	71.6 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) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.05
Log Po/w (XLOGP3) :	0.92
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	-0.26
Consensus Log Po/w :	0.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.01
Solubility :	1.72 mg/ml ; 0.0098 mol/l
Class :	Soluble
Log S (Ali) :	-2.01
Solubility :	1.71 mg/ml ; 0.00978 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.345 mg/ml ; 0.00197 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

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

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