tert-Butyl 6-hydroxy-1H-indole-1-carboxylate

Introduction

CAS No. :	898746-82-2	MDL No. :	MFCD08272252
Formula :	C13H15NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SIBDMWFBALQFSL-UHFFFAOYSA-N
M.W :	233.26	Pubchem ID :	24728908
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.31
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.16
TPSA :	51.46 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) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.61
Log Po/w (XLOGP3) :	2.92
Log Po/w (WLOGP) :	3.13
Log Po/w (MLOGP) :	2.05
Log Po/w (SILICOS-IT) :	1.58
Consensus Log Po/w :	2.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.32
Solubility :	0.112 mg/ml ; 0.000479 mol/l
Class :	Soluble
Log S (Ali) :	-3.66
Solubility :	0.0508 mg/ml ; 0.000218 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.79
Solubility :	0.378 mg/ml ; 0.00162 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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