4-(4-Fluoro-3-(piperazine-1-carbonyl)benzyl)phthalazin-1(2H)-one

Introduction

CAS No. :	763111-47-3	MDL No. :	MFCD18251631
Formula :	C20H19FN4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MFFUYEOGICAKCK-UHFFFAOYSA-N
M.W :	366.39	Pubchem ID :	11726399
Synonyms :		Chemical Name :	4-(4-Fluoro-3-(piperazine-1-carbonyl)benzyl)phthalazin-1(2H)-one

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	107.8
TPSA :	78.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	1.52
Log Po/w (WLOGP) :	1.36
Log Po/w (MLOGP) :	2.7
Log Po/w (SILICOS-IT) :	3.84
Consensus Log Po/w :	2.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.24
Solubility :	0.209 mg/ml ; 0.000571 mol/l
Class :	Soluble
Log S (Ali) :	-2.77
Solubility :	0.625 mg/ml ; 0.0017 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.83
Solubility :	0.0000541 mg/ml ; 0.000000148 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.86

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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