(S)-4-(4-(5-(Aminomethyl)-2-oxooxazolidin-3-yl)phenyl)morpholin-3-one

Introduction

CAS No. :	446292-10-0	MDL No. :	MFCD11977666
Formula :	C14H17N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DEXXSYVEWAYIGZ-LBPRGKRZSA-N
M.W :	291.30	Pubchem ID :	11346837
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	81.39
TPSA :	85.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	-0.4
Log Po/w (WLOGP) :	-0.43
Log Po/w (MLOGP) :	0.09
Log Po/w (SILICOS-IT) :	0.18
Consensus Log Po/w :	0.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.41
Solubility :	11.4 mg/ml ; 0.0391 mol/l
Class :	Very soluble
Log S (Ali) :	-0.92
Solubility :	34.8 mg/ml ; 0.119 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.08
Solubility :	2.45 mg/ml ; 0.00839 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.98

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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