5-Bromo-1-methyl-1H-indole-3-carboxylic acid

Introduction

CAS No. :	400071-95-6	MDL No. :	MFCD14706162
Formula :	C10H8BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WQZLFFJMRKTCMU-UHFFFAOYSA-N
M.W :	254.08	Pubchem ID :	11032413
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.86
TPSA :	42.23 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) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	2.64
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.52
Solubility :	0.0768 mg/ml ; 0.000302 mol/l
Class :	Soluble
Log S (Ali) :	-3.23
Solubility :	0.15 mg/ml ; 0.00059 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.08
Solubility :	0.213 mg/ml ; 0.000839 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.48

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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