1-(5-(tert-Butyl)isoxazol-3-yl)-3-(4-(7-(2-morpholinoethoxy)benzo[d]imidazo[2,1-b]thiazol-2-yl)pheny

Introduction

CAS No. :	950769-58-1	MDL No. :	MFCD18074524
Formula :	C29H32N6O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CVWXJKQAOSCOAB-UHFFFAOYSA-N
M.W :	560.67	Pubchem ID :	24889392
Synonyms :	AC220	Chemical Name :	1-(5-(tert-Butyl)isoxazol-3-yl)-3-(4-(7-(2-morpholinoethoxy)benzo[d]imidazo[2,1-b]thiazol-2-yl)phenyl)urea

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.34
Num. rotatable bonds :	10
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	160.37
TPSA :	134.4 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.02
Log Po/w (XLOGP3) :	5.64
Log Po/w (WLOGP) :	5.09
Log Po/w (MLOGP) :	3.0
Log Po/w (SILICOS-IT) :	4.34
Consensus Log Po/w :	4.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.63
Solubility :	0.00013 mg/ml ; 0.000000232 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.23
Solubility :	0.00000333 mg/ml ; 0.0000000059 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.65
Solubility :	0.00000125 mg/ml ; 0.0000000022 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.43

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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