(S)-3-methyl-5-(2-pyrrolidinyl)-1,2,4-oxadiazole

Introduction

CAS No. :	343246-61-7	MDL No. :	MFCD18071021
Formula :	C7H11N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HVPGJKMIHQOPDG-LURJTMIESA-N
M.W :	153.18	Pubchem ID :	28063787
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.71
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.25
TPSA :	50.95 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	0.47
Log Po/w (WLOGP) :	0.1
Log Po/w (MLOGP) :	0.16
Log Po/w (SILICOS-IT) :	1.41
Consensus Log Po/w :	0.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.36
Solubility :	6.75 mg/ml ; 0.044 mol/l
Class :	Very soluble
Log S (Ali) :	-1.11
Solubility :	11.9 mg/ml ; 0.0778 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.17
Solubility :	1.04 mg/ml ; 0.00681 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.11

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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