2-(5-Borono-2-pyrimidinyl)imidodicarbonic acid 1,3-bis(tert-butyl) ester

Introduction

CAS No. :	1360950-40-8	MDL No. :	MFCD16876794
Formula :	C14H22BN3O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YFKDVHNYIKJGIX-UHFFFAOYSA-N
M.W :	339.15	Pubchem ID :	66545386
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	8
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	87.94
TPSA :	122.08 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.36
Log Po/w (WLOGP) :	0.83
Log Po/w (MLOGP) :	-0.53
Log Po/w (SILICOS-IT) :	-1.58
Consensus Log Po/w :	0.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	1.19 mg/ml ; 0.0035 mol/l
Class :	Soluble
Log S (Ali) :	-3.53
Solubility :	0.101 mg/ml ; 0.000298 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.65
Solubility :	7.65 mg/ml ; 0.0225 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.0

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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