5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(4-(trifluoromethoxy)phenoxy)pyrimidine

Introduction

CAS No. :	1599467-81-8	MDL No. :	MFCD31568526
Formula :	C17H18BF3N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WTSYDTMPTKJRHE-UHFFFAOYSA-N
M.W :	382.14	Pubchem ID :	131699868
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.41
Num. rotatable bonds :	5
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	91.71
TPSA :	62.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.23
Log Po/w (WLOGP) :	4.73
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	2.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.87
Solubility :	0.00512 mg/ml ; 0.0000134 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.26
Solubility :	0.00211 mg/ml ; 0.00000553 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.07
Solubility :	0.000323 mg/ml ; 0.000000845 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.23

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

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