tert-Butyl 4-methoxy-1H-indole-1-carboxylate

Introduction

CAS No. :	1093759-59-1	MDL No. :	MFCD09834877
Formula :	C14H17NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DNCPOYDMSDZLSB-UHFFFAOYSA-N
M.W :	247.29	Pubchem ID :	49758848
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.63
TPSA :	40.46 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) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.18
Log Po/w (XLOGP3) :	3.24
Log Po/w (WLOGP) :	3.43
Log Po/w (MLOGP) :	2.31
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	2.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.52
Solubility :	0.0746 mg/ml ; 0.000302 mol/l
Class :	Soluble
Log S (Ali) :	-3.76
Solubility :	0.0427 mg/ml ; 0.000173 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.49
Solubility :	0.0798 mg/ml ; 0.000323 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

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

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