881040-89-7 Methyl 6-ethoxy-1H-indole-2-carboxylate

Introduction

CAS No. :	881040-89-7	MDL No. :	MFCD04967028
Formula :	C12H13NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IWNHHFCVZHYLBB-UHFFFAOYSA-N
M.W :	219.24	Pubchem ID :	4715067
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.88
TPSA :	51.32 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) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	2.57
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	2.73
Consensus Log Po/w :	2.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.235 mg/ml ; 0.00107 mol/l
Class :	Soluble
Log S (Ali) :	-3.3
Solubility :	0.111 mg/ml ; 0.000506 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.9
Solubility :	0.0276 mg/ml ; 0.000126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

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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