5-Bromo-7-chloro-1H-indole-2-carboxylic acid

Introduction

CAS No. :	383132-31-8	MDL No. :	MFCD02664433
Formula :	C9H5BrClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KNMMKGRZJTYUGJ-UHFFFAOYSA-N
M.W :	274.50	Pubchem ID :	3292932
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.97
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) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	3.23
Log Po/w (WLOGP) :	3.28
Log Po/w (MLOGP) :	2.35
Log Po/w (SILICOS-IT) :	3.18
Consensus Log Po/w :	2.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.99
Solubility :	0.0283 mg/ml ; 0.000103 mol/l
Class :	Soluble
Log S (Ali) :	-4.02
Solubility :	0.0263 mg/ml ; 0.000096 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.12
Solubility :	0.0206 mg/ml ; 0.0000752 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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