4-(Carboxymethyl)-2-((R)-1-(2-(2,5-dichlorobenzamido)acetamido)-3-methylbutyl)-6-oxo-1,3,2-dioxabori

Introduction

CAS No. :	1201902-80-8	MDL No. :
Formula :	C20H23BCl2N2O9	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YTXSYWAKVMZICI-PVCZSOGJSA-N
M.W :	517.12	Pubchem ID :	49867936
Synonyms :		Chemical Name :	4-(Carboxymethyl)-2-((R)-1-(2-(2,5-dichlorobenzamido)acetamido)-3-methylbutyl)-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	12
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 :	No
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) :	1.17
Consensus Log Po/w :	1.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.81
Solubility :	0.0804 mg/ml ; 0.000155 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) :	-4.5
Solubility :	0.0165 mg/ml ; 0.000032 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.34

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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