Methyl 6-methoxy-1H-indole-2-carboxylate

Introduction

CAS No. :	98081-83-5	MDL No. :	MFCD00134301
Formula :	C11H11NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OPUUCOLVBDQWEY-UHFFFAOYSA-N
M.W :	205.21	Pubchem ID :	688173
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.07
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) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	2.21
Log Po/w (WLOGP) :	1.96
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	1.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.75
Solubility :	0.364 mg/ml ; 0.00178 mol/l
Class :	Soluble
Log S (Ali) :	-2.92
Solubility :	0.245 mg/ml ; 0.0012 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.49
Solubility :	0.0659 mg/ml ; 0.000321 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

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

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