6-Bromo-1H-indol-3-yl acetate

Introduction

CAS No. :	114306-17-1	MDL No. :	MFCD21603847
Formula :	C10H8BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LNTDPDLGBFTITA-UHFFFAOYSA-N
M.W :	254.08	Pubchem ID :	69477591
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.5
TPSA :	42.09 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) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	2.86
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	3.02
Consensus Log Po/w :	2.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.33
Solubility :	0.119 mg/ml ; 0.00047 mol/l
Class :	Soluble
Log S (Ali) :	-3.02
Solubility :	0.243 mg/ml ; 0.000957 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.22
Solubility :	0.0155 mg/ml ; 0.0000608 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.97

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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