4-Bromoindole-3-carboxyaldehyde

Introduction

CAS No. :	98600-34-1	MDL No. :	MFCD05864695
Formula :	C9H6BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IPAFHZDRYAWZOB-UHFFFAOYSA-N
M.W :	224.05	Pubchem ID :	2763178
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.39
TPSA :	32.86 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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	2.74
Log Po/w (MLOGP) :	1.6
Log Po/w (SILICOS-IT) :	3.33
Consensus Log Po/w :	2.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.1
Solubility :	0.176 mg/ml ; 0.000787 mol/l
Class :	Soluble
Log S (Ali) :	-2.52
Solubility :	0.67 mg/ml ; 0.00299 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.09
Solubility :	0.0182 mg/ml ; 0.0000811 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

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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