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

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Product Information

Canonical SMILES
O=C1[C@](CCC2)([H])N2C(C(Cl)(Cl)Cl)O1
InChI Key
GWQBXRYSVSZLSL-NJXYFUOMSA-N
MDL
MFCD29059070
Solubility
Soluble in Water

Safety Information

Signal Word
Warning
Precautionary Statement
P280
Hazard Statements
H302-H317

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

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

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

Pharmacokinetics

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

Medicinal Chemistry

PAINS
0.0 alert
Brenk
1.0 alert: heavy_metal
Leadlikeness
No; 1 violation:MW<1.0
Synthetic Accessibility
3.39
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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