(S)-4-Benzyl-3-(but-2-enoyl)oxazolidin-2-one

Introduction

CAS No. :	133812-16-5	MDL No. :	MFCD27937442
Formula :	C14H15NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	245.27	Pubchem ID :	-
Synonyms :	(E/Z)-UIC-1005	Chemical Name :	(S)-4-Benzyl-3-(but-2-enoyl)oxazolidin-2-one

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.15
TPSA :	46.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	2.53
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	2.2
Consensus Log Po/w :	2.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.94
Solubility :	0.283 mg/ml ; 0.00116 mol/l
Class :	Soluble
Log S (Ali) :	-3.16
Solubility :	0.171 mg/ml ; 0.000699 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.8
Solubility :	0.39 mg/ml ; 0.00159 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.06

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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