tert-Butyl 5-(benzyloxy)-1H-indole-1-carboxylate

Introduction

CAS No. :	170147-29-2	MDL No. :	MFCD13183441
Formula :	C20H21NO3	Boiling Point :	-
Linear Structure Formula :	C8H5(OCH2C6H5)NCOOC(CH3)3	InChI Key :	YCFZVONIZHVXGU-UHFFFAOYSA-N
M.W :	323.39	Pubchem ID :	10663688
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.25
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	95.12
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.88
Log Po/w (XLOGP3) :	4.74
Log Po/w (WLOGP) :	4.85
Log Po/w (MLOGP) :	3.53
Log Po/w (SILICOS-IT) :	3.67
Consensus Log Po/w :	4.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.9
Solubility :	0.00409 mg/ml ; 0.0000127 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.32
Solubility :	0.00155 mg/ml ; 0.00000479 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.0
Solubility :	0.000326 mg/ml ; 0.00000101 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.47

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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