Phthalazine

Introduction

CAS No. :	253-52-1	MDL No. :	MFCD00006908
Formula :	C8H6N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LFSXCDWNBUNEEM-UHFFFAOYSA-N
M.W :	130.15	Pubchem ID :	9207
Synonyms :		Chemical Name :	Phthalazine

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.54
TPSA :	25.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	0.57
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	2.05
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.75
Solubility :	2.34 mg/ml ; 0.0179 mol/l
Class :	Very soluble
Log S (Ali) :	-0.68
Solubility :	26.9 mg/ml ; 0.207 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.29
Solubility :	0.0667 mg/ml ; 0.000513 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.24

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P201-P202-P273-P280-P308+P313-P405-P501	UN#:	N/A
Hazard Statements:	H341-H402	Packing Group:	N/A
GHS Pictogram:

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