2,2-Dichloro-1-(5-(furan-2-yl)-2,2-dimethyloxazolidin-3-yl)ethan-1-one

Introduction

CAS No. :	121776-33-8	MDL No. :	MFCD03792863
Formula :	C11H13Cl2NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MCNOFYBITGAAGM-UHFFFAOYSA-N
M.W :	278.13	Pubchem ID :	86187
Synonyms :	MON 13900	Chemical Name :	2,2-Dichloro-1-(5-(furan-2-yl)-2,2-dimethyloxazolidin-3-yl)ethan-1-one

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.55
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.13
TPSA :	42.68 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	2.12
Log Po/w (WLOGP) :	2.01
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	2.39
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.335 mg/ml ; 0.0012 mol/l
Class :	Soluble
Log S (Ali) :	-2.65
Solubility :	0.626 mg/ml ; 0.00225 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.28
Solubility :	0.147 mg/ml ; 0.000527 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.35

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H351-H361	Packing Group:	N/A
GHS Pictogram:

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