Methyl 5-bromoquinoline-2-carboxylate

Introduction

CAS No. :	1355174-78-5	MDL No. :	MFCD21086458
Formula :	C11H8BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CWPHCBOAHXYHJF-UHFFFAOYSA-N
M.W :	266.09	Pubchem ID :	56965781
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.09
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.72
TPSA :	39.19 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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	3.07
Log Po/w (WLOGP) :	2.78
Log Po/w (MLOGP) :	2.32
Log Po/w (SILICOS-IT) :	2.96
Consensus Log Po/w :	2.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.79
Solubility :	0.0436 mg/ml ; 0.000164 mol/l
Class :	Soluble
Log S (Ali) :	-3.56
Solubility :	0.0733 mg/ml ; 0.000275 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.63
Solubility :	0.00622 mg/ml ; 0.0000234 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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