(8-(Trifluoromethyl)quinolin-6-yl)boronic acid

Introduction

CAS No. :	1072951-47-3	MDL No. :	MFCD11504852
Formula :	C10H7BF3NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MVVOQVNBQLPPSD-UHFFFAOYSA-N
M.W :	240.97	Pubchem ID :	46739104
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.57
TPSA :	53.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.98
Log Po/w (WLOGP) :	2.09
Log Po/w (MLOGP) :	1.04
Log Po/w (SILICOS-IT) :	0.82
Consensus Log Po/w :	1.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.88
Solubility :	0.314 mg/ml ; 0.0013 mol/l
Class :	Soluble
Log S (Ali) :	-2.73
Solubility :	0.453 mg/ml ; 0.00188 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.48
Solubility :	0.0789 mg/ml ; 0.000327 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

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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