1-Benzyl-5-bromo-1H-indole

Introduction

CAS No. :	10075-51-1	MDL No. :	MFCD04337704
Formula :	C15H12BrN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AQXJFUYUNHLBGU-UHFFFAOYSA-N
M.W :	286.17	Pubchem ID :	285756
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.07
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.39
TPSA :	4.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.96
Log Po/w (XLOGP3) :	-1.42
Log Po/w (WLOGP) :	4.45
Log Po/w (MLOGP) :	3.95
Log Po/w (SILICOS-IT) :	4.08
Consensus Log Po/w :	2.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.24
Solubility :	16.4 mg/ml ; 0.0575 mol/l
Class :	Very soluble
Log S (Ali) :	1.82
Solubility :	18900.0 mg/ml ; 65.9 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-6.23
Solubility :	0.00017 mg/ml ; 0.000000594 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.55

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P305+P351+P338+P310-P501	UN#:	3261
Hazard Statements:	H302-H318	Packing Group:	Ⅲ
GHS Pictogram:

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