4,6-Dimethoxyindole

Introduction

CAS No. :	23659-87-2	MDL No. :	MFCD00128213
Formula :	C10H11NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NRQBTNARWALYSB-UHFFFAOYSA-N
M.W :	177.20	Pubchem ID :	828760
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.28
TPSA :	34.25 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) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	0.92
Log Po/w (SILICOS-IT) :	2.49
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.474 mg/ml ; 0.00268 mol/l
Class :	Soluble
Log S (Ali) :	-2.34
Solubility :	0.818 mg/ml ; 0.00462 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.54
Solubility :	0.0516 mg/ml ; 0.000291 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

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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