Ethyl 5-Aminoindole-2-carboxylate

Introduction

CAS No. :	71086-99-2	MDL No. :	MFCD08689973
Formula :	C11H12N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WCGCOZXVVVIAEF-UHFFFAOYSA-N
M.W :	204.23	Pubchem ID :	10726872
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	58.79
TPSA :	68.11 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) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	1.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.56
Solubility :	0.56 mg/ml ; 0.00274 mol/l
Class :	Soluble
Log S (Ali) :	-2.97
Solubility :	0.217 mg/ml ; 0.00106 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.41
Solubility :	0.0793 mg/ml ; 0.000388 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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