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

Introduction

CAS No. :	16732-57-3	MDL No. :	MFCD00216477
Formula :	C11H10N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DVFJMQCNICEPAI-UHFFFAOYSA-N
M.W :	234.21	Pubchem ID :	280312
Synonyms :		Chemical Name :	Ethyl 5-nitro-1H-indole-2-carboxylate

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.18
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.21
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) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	2.43
Log Po/w (WLOGP) :	2.25
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	0.54
Consensus Log Po/w :	1.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.262 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (Ali) :	-3.92
Solubility :	0.0282 mg/ml ; 0.000121 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.15
Solubility :	0.165 mg/ml ; 0.000705 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

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

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