2-Chloro-5-pyrimidineboronic acid

Introduction

CAS No. :	1003845-06-4	MDL No. :	MFCD08063113
Formula :	C4H4BClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YTCIHPTZKKWKKC-UHFFFAOYSA-N
M.W :	158.35	Pubchem ID :	21747362
Synonyms :		Chemical Name :	2-Chloro-5-pyrimidineboronic acid

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	36.87
TPSA :	66.24 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) :	-7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.07
Log Po/w (WLOGP) :	-1.19
Log Po/w (MLOGP) :	-1.57
Log Po/w (SILICOS-IT) :	-0.83
Consensus Log Po/w :	-0.7

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.24
Solubility :	9.03 mg/ml ; 0.057 mol/l
Class :	Very soluble
Log S (Ali) :	-1.01
Solubility :	15.3 mg/ml ; 0.0966 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.15
Solubility :	11.3 mg/ml ; 0.0713 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

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

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