3,4,5-Trimethoxy-N-(2-(3-(piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)benzamide

Introduction

CAS No. :	925432-73-1	MDL No. :	MFCD19053214
Formula :	C26H29N5O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SBEWVVLMFLTQFE-UHFFFAOYSA-N
M.W :	507.60	Pubchem ID :	24180124
Synonyms :		Chemical Name :	3,4,5-Trimethoxy-N-(2-(3-(piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)benzamide

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.31
Num. rotatable bonds :	9
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	147.8
TPSA :	117.6 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) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.94
Log Po/w (XLOGP3) :	3.49
Log Po/w (WLOGP) :	2.64
Log Po/w (MLOGP) :	1.01
Log Po/w (SILICOS-IT) :	3.85
Consensus Log Po/w :	2.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.0
Solubility :	0.00504 mg/ml ; 0.00000993 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.64
Solubility :	0.00116 mg/ml ; 0.00000228 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.49
Solubility :	0.0000165 mg/ml ; 0.0000000325 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.99

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

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