1-Acetyl-5-bromo-4-chloro-1H-indol-3-yl acetate

Introduction

CAS No. :	3030-06-6	MDL No. :	MFCD00040632
Formula :	C12H9BrClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DSHQTSIXXYZXGR-UHFFFAOYSA-N
M.W :	330.56	Pubchem ID :	76416
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.17
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.64
TPSA :	48.3 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) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	2.95
Log Po/w (WLOGP) :	3.64
Log Po/w (MLOGP) :	3.04
Log Po/w (SILICOS-IT) :	3.02
Consensus Log Po/w :	3.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.92
Solubility :	0.0397 mg/ml ; 0.00012 mol/l
Class :	Soluble
Log S (Ali) :	-3.63
Solubility :	0.0781 mg/ml ; 0.000236 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.31
Solubility :	0.0161 mg/ml ; 0.0000488 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.33

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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