3-((4-Bromo-2,6-difluorobenzyl)oxy)-5-(3-(4-(pyrrolidin-1-yl)butyl)ureido)isothiazole-4-carboxamide

Introduction

CAS No. :	252003-65-9	MDL No. :	MFCD07772279
Formula :	C20H24BrF2N5O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HXHAJRMTJXHJJZ-UHFFFAOYSA-N
M.W :	532.40	Pubchem ID :	9811611
Synonyms :		Chemical Name :	3-((4-Bromo-2,6-difluorobenzyl)oxy)-5-(3-(4-(pyrrolidin-1-yl)butyl)ureido)isothiazole-4-carboxamide

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.45
Num. rotatable bonds :	12
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	124.65
TPSA :	137.82 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.88
Log Po/w (XLOGP3) :	3.68
Log Po/w (WLOGP) :	3.98
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	4.48
Consensus Log Po/w :	3.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.92
Solubility :	0.00638 mg/ml ; 0.000012 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.26
Solubility :	0.00029 mg/ml ; 0.000000544 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.86
Solubility :	0.0000738 mg/ml ; 0.000000139 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.96

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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