(S)-1-((S)-1-(tert-Butoxycarbonyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid

Introduction

CAS No. :	15401-08-8	MDL No. :	MFCD00057246
Formula :	C15H24N2O5	Boiling Point :	-
Linear Structure Formula :	(CH3)3COCO(NC4H7CO)2OH	InChI Key :	XGDABHXCVGCHBB-QWRGUYRKSA-N
M.W :	312.36	Pubchem ID :	11864387
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	87.3
TPSA :	87.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	0.7
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	0.25
Consensus Log Po/w :	1.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.19
Solubility :	2.03 mg/ml ; 0.0065 mol/l
Class :	Soluble
Log S (Ali) :	-2.71
Solubility :	0.61 mg/ml ; 0.00195 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.52
Solubility :	95.4 mg/ml ; 0.305 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.42

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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