1-[(tert-Butoxy)carbonyl]-3-ethylpyrrolidine-3-carboxylic acid

Introduction

CAS No. :	1158751-03-1	MDL No. :	MFCD12406578
Formula :	C12H21NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PZMPMVBJNRCKRV-UHFFFAOYSA-N
M.W :	243.30	Pubchem ID :	63140943
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.72
TPSA :	66.84 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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	1.49
Log Po/w (WLOGP) :	1.73
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	1.61

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	2.69 mg/ml ; 0.011 mol/l
Class :	Very soluble
Log S (Ali) :	-2.5
Solubility :	0.768 mg/ml ; 0.00315 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.39
Solubility :	10.0 mg/ml ; 0.0411 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.88

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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