3-Isopropyl-5-(4-(((6-(4-(methylsulfonyl)phenyl)pyridin-3-yl)oxy)methyl)piperidin-1-yl)-1,2,4-oxadia

Introduction

CAS No. :	1032823-75-8	MDL No. :	MFCD18385004
Formula :	C23H28N4O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AYJRTVVIBJSSKN-UHFFFAOYSA-N
M.W :	456.56	Pubchem ID :	24996872
Synonyms :		Chemical Name :	3-Isopropyl-5-(4-(((6-(4-(methylsulfonyl)phenyl)pyridin-3-yl)oxy)methyl)piperidin-1-yl)-1,2,4-oxadiazole

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.43
Num. rotatable bonds :	7
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	125.47
TPSA :	106.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.73
Log Po/w (XLOGP3) :	4.0
Log Po/w (WLOGP) :	4.65
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	3.26
Consensus Log Po/w :	3.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.12
Solubility :	0.00345 mg/ml ; 0.00000755 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.94
Solubility :	0.000518 mg/ml ; 0.00000114 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.17
Solubility :	0.0000308 mg/ml ; 0.0000000675 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.17

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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