2-(4-Bromophenyl)quinoline

Introduction

CAS No. :	24641-31-4	MDL No. :	MFCD03617895
Formula :	C15H10BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SEVBQRQACXXUJG-UHFFFAOYSA-N
M.W :	284.15	Pubchem ID :	1473444
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.88
TPSA :	12.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.95
Log Po/w (XLOGP3) :	4.59
Log Po/w (WLOGP) :	4.66
Log Po/w (MLOGP) :	3.92
Log Po/w (SILICOS-IT) :	4.7
Consensus Log Po/w :	4.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.12
Solubility :	0.00214 mg/ml ; 0.00000752 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.58
Solubility :	0.00739 mg/ml ; 0.000026 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.07
Solubility :	0.0000245 mg/ml ; 0.0000000861 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

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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