3-Benzyl-6-bromo-2-methoxyquinoline

Introduction

CAS No. :	654655-69-3	MDL No. :	MFCD22493488
Formula :	C17H14BrNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WMFHVNYOCKTDMX-UHFFFAOYSA-N
M.W :	328.20	Pubchem ID :	11667032
Synonyms :		Chemical Name :	3-Benzyl-6-bromo-2-methoxyquinoline

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.39
TPSA :	22.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.43
Log Po/w (XLOGP3) :	5.11
Log Po/w (WLOGP) :	4.6
Log Po/w (MLOGP) :	4.14
Log Po/w (SILICOS-IT) :	5.05
Consensus Log Po/w :	4.46

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.49
Solubility :	0.00107 mg/ml ; 0.00000325 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.32
Solubility :	0.00158 mg/ml ; 0.0000048 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.58
Solubility :	0.00000871 mg/ml ; 0.0000000265 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

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

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