(2-((tert-Butoxycarbonyl)amino)pyrimidin-5-yl)boronic acid

Introduction

CAS No. :	883231-25-2	MDL No. :	MFCD16251533
Formula :	C9H14BN3O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IOLSSXXMDVLBHF-UHFFFAOYSA-N
M.W :	239.04	Pubchem ID :	45489688
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	62.1
TPSA :	104.57 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) :	-7.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.01
Log Po/w (WLOGP) :	-0.69
Log Po/w (MLOGP) :	-1.5
Log Po/w (SILICOS-IT) :	-1.87
Consensus Log Po/w :	-0.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.26
Solubility :	13.2 mg/ml ; 0.055 mol/l
Class :	Very soluble
Log S (Ali) :	-1.76
Solubility :	4.18 mg/ml ; 0.0175 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.5
Solubility :	7.52 mg/ml ; 0.0315 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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