18372-22-0|Methyl 2-(1H-indol-3-yl)-2-oxoacetate

Introduction

CAS No. :	18372-22-0	MDL No. :	MFCD00047173
Formula :	C11H9NO3	Boiling Point :	No data available
Linear Structure Formula :	C8H6NCOCO2CH3	InChI Key :	VFIJGAWYVXDYLK-UHFFFAOYSA-N
M.W :	203.19	Pubchem ID :	588944
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.09
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.59
TPSA :	59.16 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) :	1.65
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	1.52
Log Po/w (MLOGP) :	0.47
Log Po/w (SILICOS-IT) :	2.24
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.377 mg/ml ; 0.00185 mol/l
Class :	Soluble
Log S (Ali) :	-3.08
Solubility :	0.17 mg/ml ; 0.000838 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.31
Solubility :	0.0986 mg/ml ; 0.000485 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

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

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