(R)-(1-(2-(2,5-Dichlorobenzamido)acetamido)-3-methylbutyl)boronic acid

Introduction

CAS No. :	1072833-77-2	MDL No. :	MFCD18251438
Formula :	C14H19BCl2N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MXAYKZJJDUDWDS-LBPRGKRZSA-N
M.W :	361.03	Pubchem ID :	25183872
Synonyms :	MLN2238	Chemical Name :	(R)-(1-(2-(2,5-Dichlorobenzamido)acetamido)-3-methylbutyl)boronic acid

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	90.44
TPSA :	98.66 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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	1.27
Log Po/w (MLOGP) :	1.24
Log Po/w (SILICOS-IT) :	0.78
Consensus Log Po/w :	1.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.25
Solubility :	0.205 mg/ml ; 0.000567 mol/l
Class :	Soluble
Log S (Ali) :	-4.21
Solubility :	0.0224 mg/ml ; 0.0000621 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.16
Solubility :	0.0253 mg/ml ; 0.00007 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.8

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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