5-Methoxy-2-methylindole-3-carboxaldehyde

Introduction

CAS No. :	6260-86-2	MDL No. :	MFCD07186385
Formula :	C11H11NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KDXXXECBTWLZSQ-UHFFFAOYSA-N
M.W :	189.21	Pubchem ID :	3159580
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.18
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.14
TPSA :	42.09 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) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	1.88
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	1.99

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.54
Solubility :	0.544 mg/ml ; 0.00288 mol/l
Class :	Soluble
Log S (Ali) :	-2.39
Solubility :	0.778 mg/ml ; 0.00411 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.75
Solubility :	0.0337 mg/ml ; 0.000178 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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