(S)-1-((S)-2-((tert-Butoxycarbonyl)amino)-3-methylbutanoyl)pyrrolidine-2-carboxylic acid

Introduction

CAS No. :	23361-28-6	MDL No. :	MFCD00076997
Formula :	C15H26N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VUYWLCHFKCFCNH-QWRGUYRKSA-N
M.W :	314.38	Pubchem ID :	11045256
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	85.4
TPSA :	95.94 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) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	1.23
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	0.69
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.38
Solubility :	1.3 mg/ml ; 0.00414 mol/l
Class :	Soluble
Log S (Ali) :	-3.41
Solubility :	0.121 mg/ml ; 0.000386 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.22
Solubility :	18.8 mg/ml ; 0.0598 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.47

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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