tert-Butyl 3-(2-methoxy-2-oxoethyl)-1H-indole-1-carboxylate

Introduction

CAS No. :	370562-34-8	MDL No. :	MFCD11976742
Formula :	C16H19NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LGSVMEMKGVXHLI-UHFFFAOYSA-N
M.W :	289.33	Pubchem ID :	16748405
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.38
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.01
TPSA :	57.53 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) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.34
Log Po/w (XLOGP3) :	3.06
Log Po/w (WLOGP) :	3.14
Log Po/w (MLOGP) :	2.45
Log Po/w (SILICOS-IT) :	2.45
Consensus Log Po/w :	2.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.48
Solubility :	0.0952 mg/ml ; 0.000329 mol/l
Class :	Soluble
Log S (Ali) :	-3.93
Solubility :	0.0336 mg/ml ; 0.000116 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.83
Solubility :	0.0425 mg/ml ; 0.000147 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.65

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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