Ethyl 2-(2-(4,5-bis(4-methoxyphenyl)thiazol-2-yl)-1H-pyrrol-1-yl)acetate

Introduction

CAS No. :	101001-34-7	MDL No. :	MFCD00866172
Formula :	C25H24N2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ISCHOARKJADAKJ-UHFFFAOYSA-N
M.W :	448.53	Pubchem ID :	65870
Synonyms :	KBT3022	Chemical Name :	Ethyl 2-(2-(4,5-bis(4-methoxyphenyl)thiazol-2-yl)-1H-pyrrol-1-yl)acetate

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.2
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	126.36
TPSA :	90.82 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 :	Yes
Log Kp (skin permeation) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.46
Log Po/w (XLOGP3) :	5.05
Log Po/w (WLOGP) :	5.53
Log Po/w (MLOGP) :	2.33
Log Po/w (SILICOS-IT) :	6.03
Consensus Log Po/w :	4.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.72
Solubility :	0.00086 mg/ml ; 0.00000192 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.7
Solubility :	0.0000897 mg/ml ; 0.0000002 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.25
Solubility :	0.00000253 mg/ml ; 0.0000000056 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.99

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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