5-Bromo-2,3-diphenyl-1H-indole

Introduction

CAS No. :	1259224-11-7	MDL No. :	MFCD20257791
Formula :	C20H14BrN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LALQILLMTIDLFI-UHFFFAOYSA-N
M.W :	348.24	Pubchem ID :	60203486
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	96.87
TPSA :	15.79 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.19
Log Po/w (XLOGP3) :	6.03
Log Po/w (WLOGP) :	6.26
Log Po/w (MLOGP) :	4.88
Log Po/w (SILICOS-IT) :	6.31
Consensus Log Po/w :	5.34

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.37
Solubility :	0.000148 mg/ml ; 0.000000424 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.14
Solubility :	0.000252 mg/ml ; 0.000000724 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.13
Solubility :	0.000000258 mg/ml ; 0.0000000007 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.53

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
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