1-Boc-3-Bromo-2-methylindole

Introduction

CAS No. :	775305-12-9	MDL No. :	MFCD05864780
Formula :	C14H16BrNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RUAYZSFSPSZYHI-UHFFFAOYSA-N
M.W :	310.19	Pubchem ID :	40428561
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.36
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.81
TPSA :	31.23 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) :	-5.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.34
Log Po/w (XLOGP3) :	4.36
Log Po/w (WLOGP) :	4.5
Log Po/w (MLOGP) :	3.54
Log Po/w (SILICOS-IT) :	3.25
Consensus Log Po/w :	3.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.68
Solubility :	0.00645 mg/ml ; 0.0000208 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.73
Solubility :	0.00576 mg/ml ; 0.0000186 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.58
Solubility :	0.00814 mg/ml ; 0.0000262 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

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

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