5-Bromo-1,3-dimethyl-1H-indole

Introduction

CAS No. :	10075-49-7	MDL No. :	MFCD21988755
Formula :	C10H10BrN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QVWBXPVEGYLTRQ-UHFFFAOYSA-N
M.W :	224.10	Pubchem ID :	18679517
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.87
TPSA :	4.93 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) :	-5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	3.06
Log Po/w (WLOGP) :	3.25
Log Po/w (MLOGP) :	2.89
Log Po/w (SILICOS-IT) :	3.07
Consensus Log Po/w :	2.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.71
Solubility :	0.0435 mg/ml ; 0.000194 mol/l
Class :	Soluble
Log S (Ali) :	-2.83
Solubility :	0.331 mg/ml ; 0.00148 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.09
Solubility :	0.0181 mg/ml ; 0.0000809 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.35

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-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