5-(Chloromethyl)oxazolidin-2-one

Introduction

CAS No. :	22625-57-6	MDL No. :	MFCD00005269
Formula :	C4H6ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FNOZCEQRXKPZEZ-UHFFFAOYSA-N
M.W :	135.55	Pubchem ID :	90815
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.41
TPSA :	38.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.99
Log Po/w (XLOGP3) :	0.38
Log Po/w (WLOGP) :	-0.05
Log Po/w (MLOGP) :	0.03
Log Po/w (SILICOS-IT) :	1.03
Consensus Log Po/w :	0.48

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.85
Solubility :	19.0 mg/ml ; 0.14 mol/l
Class :	Very soluble
Log S (Ali) :	-0.75
Solubility :	24.1 mg/ml ; 0.178 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.15
Solubility :	9.6 mg/ml ; 0.0708 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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