(2S,4S)-1-(tert-Butoxycarbonyl)-4-((tert-butoxycarbonyl)amino)pyrrolidine-2-carboxylic acid

Introduction

CAS No. :	254881-69-1	MDL No. :	MFCD04115795
Formula :	C15H26N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NQQSUHFDJACIAC-UWVGGRQHSA-N
M.W :	330.38	Pubchem ID :	21341507
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	86.91
TPSA :	105.17 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	1.64
Log Po/w (WLOGP) :	1.59
Log Po/w (MLOGP) :	0.82
Log Po/w (SILICOS-IT) :	0.0
Consensus Log Po/w :	1.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	1.33 mg/ml ; 0.00404 mol/l
Class :	Soluble
Log S (Ali) :	-3.46
Solubility :	0.114 mg/ml ; 0.000345 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.06
Solubility :	28.6 mg/ml ; 0.0865 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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