2246602-45-7 3,5-Dimethyl-1-(tetrahydro-2H-pyran-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-y

Introduction

CAS No. :	2246602-45-7	MDL No. :	MFCD29921162
Formula :	C16H27BN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	STYSUGRCCRUROI-UHFFFAOYSA-N
M.W :	306.21	Pubchem ID :	118995197
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.81
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	88.1
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 :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.33
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	1.85
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.24
Solubility :	0.175 mg/ml ; 0.000572 mol/l
Class :	Soluble
Log S (Ali) :	-2.92
Solubility :	0.364 mg/ml ; 0.00119 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.67
Solubility :	0.0658 mg/ml ; 0.000215 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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