4-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazole

Introduction

CAS No. :	1072944-26-3	MDL No. :	MFCD09037503
Formula :	C13H21BN2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YVZAPDBXQZXBDN-UHFFFAOYSA-N
M.W :	264.13	Pubchem ID :	44755202
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.77
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	73.02
TPSA :	45.51 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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.94
Log Po/w (WLOGP) :	1.03
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	0.56
Consensus Log Po/w :	0.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.76
Solubility :	0.456 mg/ml ; 0.00173 mol/l
Class :	Soluble
Log S (Ali) :	-2.52
Solubility :	0.798 mg/ml ; 0.00302 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	0.993 mg/ml ; 0.00376 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.9

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

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