Methyl 5-(methylsulfonyl)-1H-indole-2-carboxylate

Introduction

CAS No. :	205873-28-5	MDL No. :	MFCD00216478
Formula :	C11H11NO4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NVOKZHQKGPZQFP-UHFFFAOYSA-N
M.W :	253.27	Pubchem ID :	735868
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.67
TPSA :	84.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	1.47
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	0.91
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.53
Solubility :	0.747 mg/ml ; 0.00295 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.355 mg/ml ; 0.0014 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.68
Solubility :	0.0533 mg/ml ; 0.00021 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.94

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
GHS Pictogram:

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