1-Acetyl-3-bromoindole

Introduction

CAS No. :	66417-73-0	MDL No. :	MFCD00159880
Formula :	C10H8BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AYFPZXVRXRMCQX-UHFFFAOYSA-N
M.W :	238.08	Pubchem ID :	51062392
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.13
TPSA :	22.0 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) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	2.57
Log Po/w (WLOGP) :	3.06
Log Po/w (MLOGP) :	2.69
Log Po/w (SILICOS-IT) :	2.45
Consensus Log Po/w :	2.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.38
Solubility :	0.0989 mg/ml ; 0.000415 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.497 mg/ml ; 0.00209 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.65
Solubility :	0.0529 mg/ml ; 0.000222 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

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

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