1-Boc-3-Pyrrolidineacetic acid

Introduction

CAS No. :	175526-97-3	MDL No. :	MFCD02179024
Formula :	C11H19NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SKEXQIJIXQSFRX-UHFFFAOYSA-N
M.W :	229.27	Pubchem ID :	4343771
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.17
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) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	1.0
Log Po/w (WLOGP) :	1.34
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	0.6
Consensus Log Po/w :	1.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	6.29 mg/ml ; 0.0274 mol/l
Class :	Very soluble
Log S (Ali) :	-1.99
Solubility :	2.33 mg/ml ; 0.0102 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.78
Solubility :	38.0 mg/ml ; 0.166 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.59

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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