6-Bromo-1-(phenylsulfonyl)-1H-indole

Introduction

CAS No. :	679794-03-7	MDL No. :	MFCD03840610
Formula :	C14H10BrNO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NENPDYQYNRFWQU-UHFFFAOYSA-N
M.W :	336.20	Pubchem ID :	10882251
Synonyms :		Chemical Name :	6-Bromo-1-(phenylsulfonyl)-1H-indole

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.71
TPSA :	47.45 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) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	3.92
Log Po/w (WLOGP) :	4.72
Log Po/w (MLOGP) :	3.91
Log Po/w (SILICOS-IT) :	2.49
Consensus Log Po/w :	3.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.85
Solubility :	0.00479 mg/ml ; 0.0000142 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.62
Solubility :	0.00815 mg/ml ; 0.0000242 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.72
Solubility :	0.000638 mg/ml ; 0.0000019 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine