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

Introduction

CAS No. :	1002334-12-4	MDL No. :	MFCD12400941
Formula :	C15H19BN2O2	Boiling Point :	No data available
Linear Structure Formula :	C6H5N2C3H2BO2C2(CH3)4	InChI Key :	XPAJFLOIPDXRRD-UHFFFAOYSA-N
M.W :	270.13	Pubchem ID :	56965771
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.04
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 :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.88
Log Po/w (WLOGP) :	2.17
Log Po/w (MLOGP) :	1.67
Log Po/w (SILICOS-IT) :	1.38
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.6
Solubility :	0.0672 mg/ml ; 0.000249 mol/l
Class :	Soluble
Log S (Ali) :	-3.3
Solubility :	0.135 mg/ml ; 0.000499 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.53
Solubility :	0.00805 mg/ml ; 0.0000298 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.84

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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