2-(5-Bromo-1H-indol-3-yl)acetic acid

Introduction

CAS No. :	40432-84-6	MDL No. :	MFCD00005637
Formula :	C10H8BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WTFGHMZUJMRWBK-UHFFFAOYSA-N
M.W :	254.08	Pubchem ID :	96734
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.54
TPSA :	53.09 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) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	2.1
Log Po/w (WLOGP) :	2.56
Log Po/w (MLOGP) :	1.81
Log Po/w (SILICOS-IT) :	2.88
Consensus Log Po/w :	2.16

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.08
Solubility :	0.21 mg/ml ; 0.000828 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.363 mg/ml ; 0.00143 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.92
Solubility :	0.0307 mg/ml ; 0.000121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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