(Z)-2-Methyl-4-(4-methylbenzylidene)oxazol-5(4H)-one

Introduction

CAS No. :	93634-54-9	MDL No. :	MFCD00220066
Formula :	C12H11NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DRSAXSPSSHVKSE-XFFZJAGNSA-N
M.W :	201.22	Pubchem ID :	1550070
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.1
TPSA :	38.66 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	2.27
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	2.23
Log Po/w (SILICOS-IT) :	3.58
Consensus Log Po/w :	2.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.75
Solubility :	0.36 mg/ml ; 0.00179 mol/l
Class :	Soluble
Log S (Ali) :	-2.72
Solubility :	0.385 mg/ml ; 0.00191 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.7
Solubility :	0.0402 mg/ml ; 0.0002 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.16

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

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