Ethyl 7-bromo-5-fluoro-1H-indole-2-carboxylate

Introduction

CAS No. :	396076-60-1	MDL No. :	MFCD16036842
Formula :	C11H9BrFNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZAUJOWOCPLOJNM-UHFFFAOYSA-N
M.W :	286.10	Pubchem ID :	21014457
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.04
TPSA :	42.09 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) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	3.39
Log Po/w (WLOGP) :	3.67
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	3.8
Consensus Log Po/w :	3.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.97
Solubility :	0.0308 mg/ml ; 0.000108 mol/l
Class :	Soluble
Log S (Ali) :	-3.95
Solubility :	0.0319 mg/ml ; 0.000111 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.89
Solubility :	0.00368 mg/ml ; 0.0000129 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.05

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

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