84793-24-8 Ethyl (S)-2-[(S)-4-Methyl-2,5-dioxo-3-oxazolidinyl]-4-phenylbutanoate

Introduction

CAS No. :	84793-24-8	MDL No. :	MFCD00272296
Formula :	C16H19NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GFZFELCFSBCPDB-AAEUAGOBSA-N
M.W :	305.33	Pubchem ID :	9922512
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	82.53
TPSA :	72.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	2.22
Consensus Log Po/w :	2.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.21
Solubility :	0.19 mg/ml ; 0.000623 mol/l
Class :	Soluble
Log S (Ali) :	-3.94
Solubility :	0.0354 mg/ml ; 0.000116 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.56
Solubility :	0.0831 mg/ml ; 0.000272 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.39

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

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