4-Fluoro-N-methyl-N-(1-(4-(1-methyl-1H-pyrazol-5-yl)phthalazin-1-yl)piperidin-4-yl)-2-(trifluorometh

Introduction

CAS No. :	1258861-20-9	MDL No. :	MFCD21609264
Formula :	C26H24F4N6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SZBGQDXLNMELTB-UHFFFAOYSA-N
M.W :	512.50	Pubchem ID :	49848070
Synonyms :	LY2940680	Chemical Name :	4-Fluoro-N-methyl-N-(1-(4-(1-methyl-1H-pyrazol-5-yl)phthalazin-1-yl)piperidin-4-yl)-2-(trifluoromethyl)benzamide

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.31
Num. rotatable bonds :	6
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	133.85
TPSA :	67.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.65
Log Po/w (XLOGP3) :	4.25
Log Po/w (WLOGP) :	6.12
Log Po/w (MLOGP) :	4.03
Log Po/w (SILICOS-IT) :	4.05
Consensus Log Po/w :	4.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.72
Solubility :	0.000979 mg/ml ; 0.00000191 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.37
Solubility :	0.00218 mg/ml ; 0.00000425 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.9
Solubility :	0.00000644 mg/ml ; 0.0000000126 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.89

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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