Ethyl 5,6-dimethoxy-1H-indole-2-carboxylate

Introduction

CAS No. :	16382-18-6	MDL No. :	MFCD00015457
Formula :	C13H15NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RBUSDPZPBBBAKR-UHFFFAOYSA-N
M.W :	249.26	Pubchem ID :	85385
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.31
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.37
TPSA :	60.55 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) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	2.54
Log Po/w (WLOGP) :	2.36
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	2.78
Consensus Log Po/w :	2.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.03
Solubility :	0.235 mg/ml ; 0.000943 mol/l
Class :	Soluble
Log S (Ali) :	-3.46
Solubility :	0.0867 mg/ml ; 0.000348 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.03
Solubility :	0.0235 mg/ml ; 0.0000942 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

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

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