(Z)-tert-Butyl 2-(((1-(2-aminothiazol-4-yl)-2-(benzo[d]thiazol-2-ylthio)-2-oxoethylidene)amino)oxy)-

Introduction

CAS No. :	89604-92-2	MDL No. :	MFCD00071548
Formula :	C20H22N4O4S3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	478.61	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.35
Num. rotatable bonds :	9
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	125.5
TPSA :	198.54 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.73
Log Po/w (XLOGP3) :	5.64
Log Po/w (WLOGP) :	4.5
Log Po/w (MLOGP) :	1.26
Log Po/w (SILICOS-IT) :	5.29
Consensus Log Po/w :	4.09

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.1
Solubility :	0.00038 mg/ml ; 0.000000793 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.57
Solubility :	0.000000128 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.49
Solubility :	0.00156 mg/ml ; 0.00000327 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.07

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P261-P210-P264-P280-P370+P378-P302+P352+P312	UN#:	1325
Hazard Statements:	H302+H312+H332-H315-H319-H228	Packing Group:	Ⅲ
GHS Pictogram:

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