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

Introduction

CAS No. :	348-36-7	MDL No. :	MFCD00152076
Formula :	C11H10FNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VIKOQTQMWBKMNA-UHFFFAOYSA-N
M.W :	207.20	Pubchem ID :	2727899
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
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 :	54.34
TPSA :	42.09 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) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	2.7
Log Po/w (WLOGP) :	2.9
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	2.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.07
Solubility :	0.176 mg/ml ; 0.000848 mol/l
Class :	Soluble
Log S (Ali) :	-3.24
Solubility :	0.12 mg/ml ; 0.00058 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.05
Solubility :	0.0185 mg/ml ; 0.0000891 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

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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