2-(3-Bromophenyl)-3-(2,4-dimethoxyphenyl)thiazolidin-4-one

Introduction

CAS No. :	388592-44-7	MDL No. :	MFCD01844129
Formula :	C17H16BrNO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MVWNPZYLNLATCH-UHFFFAOYSA-N
M.W :	394.28	Pubchem ID :	3574452
Synonyms :	CK-0157869	Chemical Name :	2-(3-Bromophenyl)-3-(2,4-dimethoxyphenyl)thiazolidin-4-one

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	99.24
TPSA :	64.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.37
Log Po/w (XLOGP3) :	3.99
Log Po/w (WLOGP) :	3.54
Log Po/w (MLOGP) :	3.06
Log Po/w (SILICOS-IT) :	3.77
Consensus Log Po/w :	3.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.92
Solubility :	0.00474 mg/ml ; 0.000012 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.04
Solubility :	0.00362 mg/ml ; 0.00000918 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.88
Solubility :	0.000515 mg/ml ; 0.00000131 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.33

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P264-P280-P301+P330+P331-P312	UN#:	3077
Hazard Statements:	H302-H361-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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