tert-Butyl 5-bromo-1H-indole-3-carboxylate

Introduction

CAS No. :	1033265-51-8	MDL No. :	MFCD06203728
Formula :	C13H14BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FXCLXRQHVKTSSR-UHFFFAOYSA-N
M.W :	296.16	Pubchem ID :	24862149
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.31
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.74
TPSA :	42.09 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) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.87
Log Po/w (XLOGP3) :	3.58
Log Po/w (WLOGP) :	3.89
Log Po/w (MLOGP) :	2.89
Log Po/w (SILICOS-IT) :	3.78
Consensus Log Po/w :	3.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.13
Solubility :	0.0222 mg/ml ; 0.0000749 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.15
Solubility :	0.021 mg/ml ; 0.0000708 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.03
Solubility :	0.00279 mg/ml ; 0.00000942 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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