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

Introduction

CAS No. :	913287-12-4	MDL No. :	MFCD20923215
Formula :	C11H9FN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OXZLIZKJTGLEPV-UHFFFAOYSA-N
M.W :	252.20	Pubchem ID :	58364515
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.18
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.17
TPSA :	87.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	2.53
Log Po/w (WLOGP) :	2.81
Log Po/w (MLOGP) :	1.06
Log Po/w (SILICOS-IT) :	0.98
Consensus Log Po/w :	1.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.1
Solubility :	0.199 mg/ml ; 0.000788 mol/l
Class :	Soluble
Log S (Ali) :	-4.02
Solubility :	0.0239 mg/ml ; 0.0000949 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.43
Solubility :	0.0939 mg/ml ; 0.000372 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.32

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine