1263774-42-0 (7aR)-3-(Trichloromethyl)tetrahydropyrrolo[1,2-c]oxazol-1(3H)-one

Introduction

CAS No. :	1263774-42-0	MDL No. :	MFCD29059070
Formula :	C7H8Cl3NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GWQBXRYSVSZLSL-NJXYFUOMSA-N
M.W :	244.50	Pubchem ID :	86731613
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.06
TPSA :	29.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	2.5
Log Po/w (WLOGP) :	1.32
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	1.79
Consensus Log Po/w :	1.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.86
Solubility :	0.334 mg/ml ; 0.00136 mol/l
Class :	Soluble
Log S (Ali) :	-2.77
Solubility :	0.419 mg/ml ; 0.00171 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.95
Solubility :	2.76 mg/ml ; 0.0113 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.39

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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