Phthalazin-1(2H)-one

Introduction

CAS No. :	119-39-1	MDL No. :	MFCD00006892
Formula :	C8H6N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IJAPPYDYQCXOEF-UHFFFAOYSA-N
M.W :	146.15	Pubchem ID :	8394
Synonyms :		Chemical Name :	Phthalazin-1(2H)-one

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.36
TPSA :	45.75 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) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	0.75
Log Po/w (WLOGP) :	0.92
Log Po/w (MLOGP) :	1.26
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	1.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.89
Solubility :	1.88 mg/ml ; 0.0128 mol/l
Class :	Very soluble
Log S (Ali) :	-1.29
Solubility :	7.49 mg/ml ; 0.0513 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.21
Solubility :	0.0895 mg/ml ; 0.000612 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

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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