3-[4-(Methylsulfonyl)phenyl]-5-(1-boc-4-piperidyl)-1,2,4-oxadiazole

Introduction

CAS No. :	1272756-23-6	MDL No. :	MFCD18651706
Formula :	C19H25N3O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZOKZMUNOECGKIO-UHFFFAOYSA-N
M.W :	407.48	Pubchem ID :	74788424
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.53
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	107.47
TPSA :	110.98 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 :	No
Log Kp (skin permeation) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.6
Log Po/w (XLOGP3) :	2.5
Log Po/w (WLOGP) :	3.95
Log Po/w (MLOGP) :	1.87
Log Po/w (SILICOS-IT) :	2.03
Consensus Log Po/w :	2.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.84
Solubility :	0.0594 mg/ml ; 0.000146 mol/l
Class :	Soluble
Log S (Ali) :	-4.48
Solubility :	0.0136 mg/ml ; 0.0000334 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.0
Solubility :	0.00403 mg/ml ; 0.00000989 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.51

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

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