(1-Isobutyl-1H-pyrazol-4-yl)boronic acid

Introduction

CAS No. :	929094-25-7	MDL No. :	MFCD09951916
Formula :	C7H13BN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZNPDFJXJVSSPFF-UHFFFAOYSA-N
M.W :	168.00	Pubchem ID :	45158883
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.74
TPSA :	58.28 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) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.4
Log Po/w (WLOGP) :	-0.78
Log Po/w (MLOGP) :	-0.65
Log Po/w (SILICOS-IT) :	-1.46
Consensus Log Po/w :	-0.5

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.24
Solubility :	9.58 mg/ml ; 0.057 mol/l
Class :	Very soluble
Log S (Ali) :	-1.19
Solubility :	10.8 mg/ml ; 0.0645 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.52
Solubility :	50.5 mg/ml ; 0.301 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine