2-Ethyl 5-methyl 1H-indole-2,5-dicarboxylate

Introduction

CAS No. :	884494-66-0	MDL No. :	MFCD06656020
Formula :	C13H13NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DFILAPAOMFUIAA-UHFFFAOYSA-N
M.W :	247.25	Pubchem ID :	2734008
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.23
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.66
TPSA :	68.39 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) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	2.45
Log Po/w (WLOGP) :	2.13
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	2.65
Consensus Log Po/w :	2.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.96
Solubility :	0.273 mg/ml ; 0.00111 mol/l
Class :	Soluble
Log S (Ali) :	-3.53
Solubility :	0.073 mg/ml ; 0.000295 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.85
Solubility :	0.0352 mg/ml ; 0.000142 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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