tert-Butyl 2-methyl-3-oxopyrrolidine-1-carboxylate

Introduction

CAS No. :	1539946-20-7	MDL No. :	MFCD22566674
Formula :	C10H17NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FQBIJMMPYGOFFR-UHFFFAOYSA-N
M.W :	199.25	Pubchem ID :	71669006
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.79
TPSA :	46.61 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) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	1.06
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	1.28

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.55
Solubility :	5.68 mg/ml ; 0.0285 mol/l
Class :	Very soluble
Log S (Ali) :	-1.63
Solubility :	4.67 mg/ml ; 0.0234 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.27
Solubility :	10.6 mg/ml ; 0.0531 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.49

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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