1-Boc-3-Bromo-7-nitroindole

Introduction

CAS No. :	914349-37-4	MDL No. :	MFCD05864785
Formula :	C13H13BrN2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RHYXXCHHJCQANV-UHFFFAOYSA-N
M.W :	341.16	Pubchem ID :	40428564
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.31
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.66
TPSA :	77.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.95
Log Po/w (XLOGP3) :	3.79
Log Po/w (WLOGP) :	4.1
Log Po/w (MLOGP) :	2.27
Log Po/w (SILICOS-IT) :	0.62
Consensus Log Po/w :	2.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.41
Solubility :	0.0132 mg/ml ; 0.0000387 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.1
Solubility :	0.0027 mg/ml ; 0.0000079 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.56
Solubility :	0.0948 mg/ml ; 0.000278 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.73

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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