2-Phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

Introduction

CAS No. :	867164-54-3	MDL No. :	MFCD22126087
Formula :	C21H22BNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VOQQQNUKCRGZCR-UHFFFAOYSA-N
M.W :	331.22	Pubchem ID :	53629011
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	103.65
TPSA :	31.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.84
Log Po/w (WLOGP) :	4.2
Log Po/w (MLOGP) :	2.88
Log Po/w (SILICOS-IT) :	3.92
Consensus Log Po/w :	3.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.28
Solubility :	0.00172 mg/ml ; 0.0000052 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.23
Solubility :	0.00194 mg/ml ; 0.00000586 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.79
Solubility :	0.00000538 mg/ml ; 0.0000000163 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.25

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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