Methyl 5-methoxy-1H-indole-3-carboxylate

Introduction

CAS No. :	172595-68-5	MDL No. :	MFCD06203662
Formula :	C11H11NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ODBFYEWPUQVAKY-UHFFFAOYSA-N
M.W :	205.21	Pubchem ID :	23091969
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) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	1.96
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.54
Solubility :	0.597 mg/ml ; 0.00291 mol/l
Class :	Soluble
Log S (Ali) :	-2.57
Solubility :	0.553 mg/ml ; 0.0027 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 :	1.65

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

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