(S)-3-((S)-5-(4-Fluorophenyl)-5-hydroxypentanoyl)-4-phenyloxazolidin-2-one

Introduction

CAS No. :	189028-95-3	MDL No. :	MFCD13194798
Formula :	C20H20FNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AVAZNWOHQJYCEL-MSOLQXFVSA-N
M.W :	357.38	Pubchem ID :	10269700
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.3
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	97.23
TPSA :	66.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	2.8
Log Po/w (WLOGP) :	3.14
Log Po/w (MLOGP) :	2.75
Log Po/w (SILICOS-IT) :	3.53
Consensus Log Po/w :	2.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.7
Solubility :	0.0714 mg/ml ; 0.0002 mol/l
Class :	Soluble
Log S (Ali) :	-3.86
Solubility :	0.0493 mg/ml ; 0.000138 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.35
Solubility :	0.00159 mg/ml ; 0.00000446 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.47

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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