5-Bromo-1-methyl-1H-indole-3-carbaldehyde

Introduction

CAS No. :	10102-94-0	MDL No. :	MFCD03906373
Formula :	C10H8BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NZJJLQUTQOICBN-UHFFFAOYSA-N
M.W :	238.08	Pubchem ID :	778451
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.29
TPSA :	22.0 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	2.75
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	2.74
Consensus Log Po/w :	2.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.12
Solubility :	0.182 mg/ml ; 0.000764 mol/l
Class :	Soluble
Log S (Ali) :	-2.24
Solubility :	1.36 mg/ml ; 0.0057 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.65
Solubility :	0.0529 mg/ml ; 0.000222 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.34

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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