4-Bromo-5,7-dimethyl-1H-indole

Introduction

CAS No. :	1167056-53-2	MDL No. :	MFCD11845612
Formula :	C10H10BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WLPYFCJCFLFZKO-UHFFFAOYSA-N
M.W :	224.10	Pubchem ID :	53399507
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 :	1.0
Molar Refractivity :	55.93
TPSA :	15.79 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) :	-5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	3.47
Log Po/w (WLOGP) :	3.55
Log Po/w (MLOGP) :	2.89
Log Po/w (SILICOS-IT) :	4.12
Consensus Log Po/w :	3.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.97
Solubility :	0.024 mg/ml ; 0.000107 mol/l
Class :	Soluble
Log S (Ali) :	-3.48
Solubility :	0.0736 mg/ml ; 0.000328 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.92
Solubility :	0.00271 mg/ml ; 0.0000121 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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