(2S,5S)-1-(tert-Butoxycarbonyl)-5-methylpyrrolidine-2-carboxylic acid

Introduction

CAS No. :	334769-80-1	MDL No. :	MFCD13185989
Formula :	C11H19NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BSAYEGDCKUEPNE-YUMQZZPRSA-N
M.W :	229.27	Pubchem ID :	15516206
Synonyms :		Chemical Name :	(2S,5S)-1-(tert-Butoxycarbonyl)-5-methylpyrrolidine-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	4
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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	1.66
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	0.32
Consensus Log Po/w :	1.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	2.08 mg/ml ; 0.00905 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.482 mg/ml ; 0.0021 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.53
Solubility :	67.2 mg/ml ; 0.293 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.03

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

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