8-Bromoquinoline-5-carboxylic acid

Introduction

CAS No. :	204782-96-7	MDL No. :	MFCD12963555
Formula :	C10H6BrNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PPJDILQBGRMTFE-UHFFFAOYSA-N
M.W :	252.06	Pubchem ID :	11021363
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.4
TPSA :	50.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.34
Log Po/w (XLOGP3) :	2.35
Log Po/w (WLOGP) :	2.7
Log Po/w (MLOGP) :	2.04
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	2.18

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.35
Solubility :	0.114 mg/ml ; 0.000451 mol/l
Class :	Soluble
Log S (Ali) :	-3.04
Solubility :	0.228 mg/ml ; 0.000904 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.93
Solubility :	0.0295 mg/ml ; 0.000117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.37

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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