2,4-Dimethyloxazole

Introduction

CAS No. :	7208-05-1	MDL No. :	MFCD00234124
Formula :	C5H7NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PSOZJOZKEVZLKZ-UHFFFAOYSA-N
M.W :	97.12	Pubchem ID :	138961
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	26.44
TPSA :	26.03 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) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	1.14
Log Po/w (WLOGP) :	1.29
Log Po/w (MLOGP) :	-0.06
Log Po/w (SILICOS-IT) :	1.74
Consensus Log Po/w :	1.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.69
Solubility :	1.99 mg/ml ; 0.0205 mol/l
Class :	Very soluble
Log S (Ali) :	-1.28
Solubility :	5.09 mg/ml ; 0.0524 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.93
Solubility :	1.15 mg/ml ; 0.0118 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P403+P235	UN#:	1993
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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