2-(Methylthio)oxazole

Introduction

CAS No. :	201017-90-5	MDL No. :	MFCD18909307
Formula :	C4H5NOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XVLXLLHKDRNMGK-UHFFFAOYSA-N
M.W :	115.15	Pubchem ID :	10931412
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	28.22
TPSA :	51.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	1.18
Log Po/w (WLOGP) :	1.4
Log Po/w (MLOGP) :	-0.2
Log Po/w (SILICOS-IT) :	1.47
Consensus Log Po/w :	1.12

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	2.0 mg/ml ; 0.0174 mol/l
Class :	Very soluble
Log S (Ali) :	-1.85
Solubility :	1.61 mg/ml ; 0.014 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.68
Solubility :	2.41 mg/ml ; 0.0209 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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