1-Acetyl-3-bromo-4-chloroindole

Introduction

CAS No. :	1375064-70-2	MDL No. :	MFCD22205873
Formula :	C10H7BrClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XCAMLNKESBSRHX-UHFFFAOYSA-N
M.W :	272.53	Pubchem ID :	77520462
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
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 :	61.14
TPSA :	22.0 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	3.2
Log Po/w (WLOGP) :	3.72
Log Po/w (MLOGP) :	3.24
Log Po/w (SILICOS-IT) :	3.08
Consensus Log Po/w :	3.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.96
Solubility :	0.0302 mg/ml ; 0.000111 mol/l
Class :	Soluble
Log S (Ali) :	-3.33
Solubility :	0.126 mg/ml ; 0.000464 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.26
Solubility :	0.0149 mg/ml ; 0.0000547 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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