4-Methyloxazole

Introduction

CAS No. :	693-93-6	MDL No. :	MFCD11110237
Formula :	C4H5NO	Boiling Point :	-
Linear Structure Formula :	C3H2NO(CH3)	InChI Key :	PUMREIFKTMLCAF-UHFFFAOYSA-N
M.W :	83.09	Pubchem ID :	69663
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	21.47
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) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	0.74
Log Po/w (WLOGP) :	0.98
Log Po/w (MLOGP) :	-0.47
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	0.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.44
Solubility :	3.03 mg/ml ; 0.0365 mol/l
Class :	Very soluble
Log S (Ali) :	-0.87
Solubility :	11.3 mg/ml ; 0.136 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.51
Solubility :	2.55 mg/ml ; 0.0307 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

Signal Word:	Danger	Class:	8,3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P305+P351+P338+P310-P403+P235	UN#:	2920
Hazard Statements:	H225-H318	Packing Group:	Ⅱ
GHS Pictogram:

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