Ethyl 1-tosyl-1H-indole-2-carboxylate

Introduction

CAS No. :	132819-92-2	MDL No. :	MFCD30496705
Formula :	C18H17NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OJMOGUKIYRAILM-UHFFFAOYSA-N
M.W :	343.40	Pubchem ID :	14783456
Synonyms :	MDK19922	Chemical Name :	Ethyl 1-tosyl-1H-indole-2-carboxylate

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.17
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	92.06
TPSA :	73.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.98
Log Po/w (XLOGP3) :	4.15
Log Po/w (WLOGP) :	4.44
Log Po/w (MLOGP) :	3.58
Log Po/w (SILICOS-IT) :	2.65
Consensus Log Po/w :	3.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.72
Solubility :	0.0066 mg/ml ; 0.0000192 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.41
Solubility :	0.00135 mg/ml ; 0.00000392 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.73
Solubility :	0.000634 mg/ml ; 0.00000185 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.96

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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