Ethyl 6-bromoquinoline-4-carboxylate

Introduction

CAS No. :	220844-77-9	MDL No. :	MFCD23135803
Formula :	C12H10BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KEJQXBCGUDOZMU-UHFFFAOYSA-N
M.W :	280.12	Pubchem ID :	53990301
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.17
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.53
TPSA :	39.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	3.1
Log Po/w (WLOGP) :	3.17
Log Po/w (MLOGP) :	2.59
Log Po/w (SILICOS-IT) :	3.32
Consensus Log Po/w :	2.98

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 :	0.045 mg/ml ; 0.000161 mol/l
Class :	Soluble
Log S (Ali) :	-3.59
Solubility :	0.0718 mg/ml ; 0.000256 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.03
Solubility :	0.00261 mg/ml ; 0.00000931 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.71

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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