6-(4-isopropylphenyl)-2-(4-((4-methylpiperazin-1-yl)methyl)piperidin-1-yl)imidazo[2,1-b][1,3,4]thiad

Introduction

CAS No. :	1241537-79-0	MDL No. :	MFCD31657143
Formula :	C24H34N6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RFHSWNJYHRAOMP-UHFFFAOYSA-N
M.W :	438.63	Pubchem ID :	46898309
Synonyms :	Fer and FerT inhibitor E260	Chemical Name :	6-(4-isopropylphenyl)-2-(4-((4-methylpiperazin-1-yl)methyl)piperidin-1-yl)imidazo[2,1-b][1,3,4]thiadiazole

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.58
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	140.68
TPSA :	68.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.75
Log Po/w (XLOGP3) :	4.69
Log Po/w (WLOGP) :	2.9
Log Po/w (MLOGP) :	3.27
Log Po/w (SILICOS-IT) :	3.59
Consensus Log Po/w :	3.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.52
Solubility :	0.00133 mg/ml ; 0.00000303 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.85
Solubility :	0.000621 mg/ml ; 0.00000142 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.28
Solubility :	0.00232 mg/ml ; 0.00000528 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.59

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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