1-Boc-3-methyl-1H-pyrazole-5-boronic Acid

Introduction

CAS No. :	1217501-27-3	MDL No. :	MFCD15143457
Formula :	C9H15BN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	226.04	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.56
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.22
TPSA :	84.58 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) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.84
Log Po/w (WLOGP) :	-0.35
Log Po/w (MLOGP) :	-0.25
Log Po/w (SILICOS-IT) :	-1.62
Consensus Log Po/w :	-0.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	4.13 mg/ml ; 0.0183 mol/l
Class :	Very soluble
Log S (Ali) :	-2.2
Solubility :	1.43 mg/ml ; 0.00632 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.6
Solubility :	57.3 mg/ml ; 0.254 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.91

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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