Methanesulfonic acid ((R)-1-((S)-2-amino-3-methylbutanoyl)pyrrolidin-2-yl)boronic acid (1:1)

Introduction

CAS No. :	150080-09-4	MDL No. :	MFCD13194906
Formula :	C10H23BN2O6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OXYYOEIGQRXGPI-WSZWBAFRSA-N
M.W :	310.17	Pubchem ID :	11522448
Synonyms :	PT100 mesylate;Val-boroPro mesylate;Talabostat (mesylate);Val-boroPro;PT-100;Talabostat	Chemical Name :	Methanesulfonic acid ((R)-1-((S)-2-amino-3-methylbutanoyl)pyrrolidin-2-yl)boronic acid (1:1)

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	79.57
TPSA :	149.54 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-10.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-3.5
Log Po/w (WLOGP) :	-0.82
Log Po/w (MLOGP) :	-1.76
Log Po/w (SILICOS-IT) :	-2.16
Consensus Log Po/w :	-1.65

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.71
Solubility :	1580.0 mg/ml ; 5.08 mol/l
Class :	Highly soluble
Log S (Ali) :	0.94
Solubility :	2700.0 mg/ml ; 8.72 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.55
Solubility :	1090.0 mg/ml ; 3.51 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.26

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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