1239908-20-3|(R)-2,2'-(2-(1-(2-(2,5-Dichlorobenzamido)acetamido)-3-methylbutyl)-5-oxo-1,3,2-dioxabor

Introduction

CAS No. :	1239908-20-3	MDL No. :	MFCD29767859
Formula :	C20H23BCl2N2O9	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MBOMYENWWXQSNW-AWEZNQCLSA-N
M.W :	517.12	Pubchem ID :	56844015
Synonyms :	MLN9708;Ninlaro	Chemical Name :	(R)-2,2'-(2-(1-(2-(2,5-Dichlorobenzamido)acetamido)-3-methylbutyl)-5-oxo-1,3,2-dioxaborolane-4,4-diyl)diacetic acid

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	13
Num. H-bond acceptors :	9.0
Num. H-bond donors :	4.0
Molar Refractivity :	120.79
TPSA :	168.33 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.26
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	0.53
Log Po/w (SILICOS-IT) :	1.33
Consensus Log Po/w :	1.13

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-3.74
Solubility :	0.0936 mg/ml ; 0.000181 mol/l
Class :	Soluble
Log S (Ali) :	-5.43
Solubility :	0.00192 mg/ml ; 0.0000037 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.62
Solubility :	0.0124 mg/ml ; 0.0000239 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.06

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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