5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine

Introduction

CAS No. :	944401-57-4	MDL No. :	MFCD12923420
Formula :	C12H16BF3N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AHNBKJSRXQDYEO-UHFFFAOYSA-N
M.W :	288.07	Pubchem ID :	57416499
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.58
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.12
TPSA :	57.37 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 :	Yes
Log Kp (skin permeation) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.38
Log Po/w (WLOGP) :	3.14
Log Po/w (MLOGP) :	1.36
Log Po/w (SILICOS-IT) :	1.64
Consensus Log Po/w :	1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.22
Solubility :	0.175 mg/ml ; 0.000609 mol/l
Class :	Soluble
Log S (Ali) :	-3.23
Solubility :	0.171 mg/ml ; 0.000595 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.15
Solubility :	0.0206 mg/ml ; 0.0000714 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.14

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

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