Lithium 3-(2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl)-4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)pyrr

Introduction

CAS No. :	1449413-05-1	MDL No. :	MFCD30609551
Formula :	C24H22LiN7O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WKFLNWYUJVFROC-UHFFFAOYSA-M
M.W :	479.42	Pubchem ID :	71680007
Synonyms :

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.25
Num. rotatable bonds :	7
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	132.28
TPSA :	123.41 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-11.11
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	0.5
Log Po/w (MLOGP) :	0.02
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	-1.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.83
Solubility :	0.0705 mg/ml ; 0.000147 mol/l
Class :	Soluble
Log S (Ali) :	-3.91
Solubility :	0.0594 mg/ml ; 0.000124 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.58
Solubility :	0.00126 mg/ml ; 0.00000264 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.58

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

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