3-Benzyl-2-((Z)-((E)-5-(6-chloro-3-methylbenzo[d]thiazol-2(3H)-ylidene)-3-ethyl-4-oxothiazolidin-2-y

Introduction

CAS No. :	1456551-16-8	MDL No. :	MFCD32067914
Formula :	C24H21Cl2N3OS3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AUPPGWXGMILTRB-HDPAMLMOSA-M
M.W :	534.54	Pubchem ID :	72547053
Synonyms :		Chemical Name :	3-Benzyl-2-((Z)-((E)-5-(6-chloro-3-methylbenzo[d]thiazol-2(3H)-ylidene)-3-ethyl-4-oxothiazolidin-2-ylidene)methyl)thiazol-3-ium chloride

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	25
Fraction Csp3 :	0.17
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	144.26
TPSA :	115.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.24
Log Po/w (XLOGP3) :	7.14
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	3.91
Log Po/w (SILICOS-IT) :	8.02
Consensus Log Po/w :	4.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.95
Solubility :	0.00000601 mg/ml ; 0.0000000112 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.39
Solubility :	0.00000022 mg/ml ; 0.0000000004 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.82
Solubility :	0.00000809 mg/ml ; 0.0000000151 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.45

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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