4-(2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)ethyl)morpholine

Introduction

CAS No. :	864754-18-7	MDL No. :	MFCD08062342
Formula :	C15H26BN3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FBAPTUAEBQMVEY-UHFFFAOYSA-N
M.W :	307.20	Pubchem ID :	17749924
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	89.78
TPSA :	48.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.82
Log Po/w (WLOGP) :	0.13
Log Po/w (MLOGP) :	0.02
Log Po/w (SILICOS-IT) :	0.49
Consensus Log Po/w :	0.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	2.1 mg/ml ; 0.00683 mol/l
Class :	Soluble
Log S (Ali) :	-1.43
Solubility :	11.5 mg/ml ; 0.0375 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.99
Solubility :	0.314 mg/ml ; 0.00102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.42

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

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