1427587-32-3 1-Methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroquinolin-2(1H)-one

Introduction

CAS No. :	1427587-32-3	MDL No. :	MFCD23106122
Formula :	C16H22BNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KBKLZANEYMGZGD-UHFFFAOYSA-N
M.W :	287.16	Pubchem ID :	72208233
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	87.92
TPSA :	38.77 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 :	No
Log Kp (skin permeation) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.24
Log Po/w (WLOGP) :	1.51
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	1.91
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.18
Solubility :	0.191 mg/ml ; 0.000665 mol/l
Class :	Soluble
Log S (Ali) :	-2.69
Solubility :	0.587 mg/ml ; 0.00204 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.43
Solubility :	0.0106 mg/ml ; 0.0000369 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.87

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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