1-(3-Ethyl-5-methoxybenzo[d]thiazol-2(3H)-ylidene)propan-2-one

Introduction

CAS No. :	300801-52-9	MDL No. :	MFCD00624584
Formula :	C13H15NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	249.33	Pubchem ID :	-
Synonyms :	TG003	Chemical Name :	1-(3-Ethyl-5-methoxybenzo[d]thiazol-2(3H)-ylidene)propan-2-one

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.31
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.74
TPSA :	59.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	2.56
Log Po/w (WLOGP) :	2.38
Log Po/w (MLOGP) :	1.6
Log Po/w (SILICOS-IT) :	3.73
Consensus Log Po/w :	2.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.19
Solubility :	0.16 mg/ml ; 0.000642 mol/l
Class :	Soluble
Log S (Ali) :	-3.46
Solubility :	0.0871 mg/ml ; 0.000349 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.45
Solubility :	0.0877 mg/ml ; 0.000352 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.02

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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