3-(2-Aminoethyl)-5-(3-(4-butoxyphenyl)propylidene)thiazolidine-2,4-dione hydrochloride

Introduction

CAS No. :	1449240-68-9	MDL No. :	MFCD28160629
Formula :	C18H25ClN2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HADFDMGQKBGVAV-NKBLJONXSA-N
M.W :	384.92	Pubchem ID :	76849910
Synonyms :	K145 (hydrochloride);K145 hydrochloride	Chemical Name :	3-(2-Aminoethyl)-5-(3-(4-butoxyphenyl)propylidene)thiazolidine-2,4-dione hydrochloride

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	108.25
TPSA :	97.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.05
Log Po/w (WLOGP) :	3.76
Log Po/w (MLOGP) :	2.17
Log Po/w (SILICOS-IT) :	3.58
Consensus Log Po/w :	2.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.36
Solubility :	0.0167 mg/ml ; 0.0000435 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.81
Solubility :	0.000596 mg/ml ; 0.00000155 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.05
Solubility :	0.00346 mg/ml ; 0.00000899 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.62

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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