(2S,4S)-1-(tert-Butoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid

Introduction

CAS No. :	364750-81-2	MDL No. :	MFCD07784043
Formula :	C11H19NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MXKSXPYZNXUHEZ-YUMQZZPRSA-N
M.W :	229.27	Pubchem ID :	26596883
Synonyms :		Chemical Name :	(2S,4S)-1-(tert-Butoxycarbonyl)-4-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) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	1.67
Log Po/w (WLOGP) :	1.34
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	0.32
Consensus Log Po/w :	1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.05
Solubility :	2.05 mg/ml ; 0.00892 mol/l
Class :	Soluble
Log S (Ali) :	-2.69
Solubility :	0.47 mg/ml ; 0.00205 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 :	2.99

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

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