4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1-trityl-1H-pyrazole

Introduction

CAS No. :	863238-73-7	MDL No. :	MFCD10698507
Formula :	C28H29BN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NJVKYFHOQLLDHU-UHFFFAOYSA-N
M.W :	436.35	Pubchem ID :	45789683
Synonyms :

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.25
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	133.31
TPSA :	36.28 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.99
Log Po/w (WLOGP) :	5.02
Log Po/w (MLOGP) :	3.81
Log Po/w (SILICOS-IT) :	4.28
Consensus Log Po/w :	3.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.5
Solubility :	0.000136 mg/ml ; 0.000000313 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.53
Solubility :	0.000129 mg/ml ; 0.000000296 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.5
Solubility :	0.000000139 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.19

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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