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

Introduction

CAS No. :	898543-06-1	MDL No. :	MFCD20133901
Formula :	C14H18ClN3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ITMQDYQHNKXERQ-YDALLXLXSA-N
M.W :	327.76	Pubchem ID :	16037077
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
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 :	88.36
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) :	-8.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.4
Log Po/w (WLOGP) :	0.37
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	0.18
Consensus Log Po/w :	0.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.13
Solubility :	2.44 mg/ml ; 0.00745 mol/l
Class :	Soluble
Log S (Ali) :	-1.75
Solubility :	5.78 mg/ml ; 0.0176 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.08
Solubility :	2.75 mg/ml ; 0.00839 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.05

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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