8-Bromoquinoline-3-carboxylic acid hydrate

Introduction

CAS No. :	1588441-16-0	MDL No. :	MFCD26743664
Formula :	C10H8BrNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BPHSKRGVFUAODQ-UHFFFAOYSA-N
M.W :	270.08	Pubchem ID :	71710960
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.45
TPSA :	59.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	1.93
Log Po/w (WLOGP) :	2.63
Log Po/w (MLOGP) :	0.08
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	1.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.16
Solubility :	0.188 mg/ml ; 0.000695 mol/l
Class :	Soluble
Log S (Ali) :	-2.8
Solubility :	0.426 mg/ml ; 0.00158 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.93
Solubility :	0.0317 mg/ml ; 0.000117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.43

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

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