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

Introduction

CAS No. :	1174043-16-3	MDL No. :	MFCD24386811
Formula :	C22H22FN3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HYNBNUYQTQIHJK-UHFFFAOYSA-N
M.W :	395.43	Pubchem ID :	44199317
Synonyms :		Chemical Name :	4-(4-Fluoro-3-(4-methoxypiperidine-1-carbonyl)benzyl)phthalazin-1(2H)-one

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.32
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	111.79
TPSA :	75.29 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.07
Log Po/w (XLOGP3) :	2.58
Log Po/w (WLOGP) :	2.94
Log Po/w (MLOGP) :	3.13
Log Po/w (SILICOS-IT) :	4.43
Consensus Log Po/w :	3.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.0
Solubility :	0.04 mg/ml ; 0.000101 mol/l
Class :	Soluble
Log S (Ali) :	-3.81
Solubility :	0.0613 mg/ml ; 0.000155 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.93
Solubility :	0.0000461 mg/ml ; 0.000000117 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.44

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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