2-(3-((N-(4-(tert-Butyl)benzyl)pyridine-3-sulfonamido)methyl)phenoxy)acetic acid

Introduction

CAS No. :	223488-57-1	MDL No. :	MFCD09833940
Formula :	C25H28N2O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WOHRHWDYFNWPNG-UHFFFAOYSA-N
M.W :	468.57	Pubchem ID :	9890801
Synonyms :	CP-533536 free acid	Chemical Name :	2-(3-((N-(4-(tert-Butyl)benzyl)pyridine-3-sulfonamido)methyl)phenoxy)acetic acid

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.28
Num. rotatable bonds :	10
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	126.35
TPSA :	105.18 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	4.23
Log Po/w (WLOGP) :	5.01
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	3.51
Consensus Log Po/w :	3.51

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.15
Solubility :	0.00329 mg/ml ; 0.00000702 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.15
Solubility :	0.000332 mg/ml ; 0.000000709 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.71
Solubility :	0.00000903 mg/ml ; 0.0000000193 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.33

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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