1-Isopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Introduction

CAS No. :	1282518-60-8	MDL No. :	MFCD17167306
Formula :	C12H21BN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZKZJXVGTTZXHGX-UHFFFAOYSA-N
M.W :	236.12	Pubchem ID :	56776710
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.58
TPSA :	36.28 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.96
Log Po/w (WLOGP) :	1.76
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	0.82
Consensus Log Po/w :	1.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.62
Solubility :	0.561 mg/ml ; 0.00237 mol/l
Class :	Soluble
Log S (Ali) :	-2.35
Solubility :	1.06 mg/ml ; 0.0045 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.84
Solubility :	0.342 mg/ml ; 0.00145 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.27

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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