(S,E)-3-(2,6-Dichloro-4-((4-(3-(1-(hexyloxy)ethyl)-2-methoxyphenyl)thiazol-2-yl)carbamoyl)phenyl)-2-

Introduction

CAS No. :	1110766-97-6	MDL No. :	MFCD28502075
Formula :	C29H32Cl2N2O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NOZIJMHMKORZBA-KJCUYJGMSA-N
M.W :	591.55	Pubchem ID :	49843517
Synonyms :	S-888711;Mulpleta;Lusutrombopag, brand name: Mulpleta.	Chemical Name :	(S,E)-3-(2,6-Dichloro-4-((4-(3-(1-(hexyloxy)ethyl)-2-methoxyphenyl)thiazol-2-yl)carbamoyl)phenyl)-2-methylacrylic acid

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.34
Num. rotatable bonds :	14
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	159.45
TPSA :	125.99 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-4.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.59
Log Po/w (XLOGP3) :	7.72
Log Po/w (WLOGP) :	7.9
Log Po/w (MLOGP) :	3.69
Log Po/w (SILICOS-IT) :	8.67
Consensus Log Po/w :	6.51

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-7.77
Solubility :	0.0000101 mg/ml ; 0.000000017 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.21
Solubility :	0.0000000366 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-9.84
Solubility :	0.0000000863 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.78

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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