2-(6-Bromo-1H-indol-3-yl)ethanol

Introduction

CAS No. :	214915-72-7	MDL No. :	MFCD11617180
Formula :	C10H10BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ANIPJGAEJCDVFF-UHFFFAOYSA-N
M.W :	240.10	Pubchem ID :	18942297
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.93
TPSA :	36.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	2.72
Log Po/w (WLOGP) :	2.47
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	3.35
Consensus Log Po/w :	2.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.42
Solubility :	0.0908 mg/ml ; 0.000378 mol/l
Class :	Soluble
Log S (Ali) :	-3.13
Solubility :	0.178 mg/ml ; 0.000741 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.38
Solubility :	0.0101 mg/ml ; 0.000042 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

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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