4-Fluoro-5-methoxy-2-methyl-1H-indole

Introduction

CAS No. :	288385-93-3	MDL No. :	MFCD09264512
Formula :	C10H10FNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WRDOWKZJEOFRSZ-UHFFFAOYSA-N
M.W :	179.19	Pubchem ID :	22030728
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.71
TPSA :	25.02 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) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	2.52
Log Po/w (WLOGP) :	3.04
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	3.37
Consensus Log Po/w :	2.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.98
Solubility :	0.186 mg/ml ; 0.00104 mol/l
Class :	Soluble
Log S (Ali) :	-2.69
Solubility :	0.364 mg/ml ; 0.00203 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.08
Solubility :	0.015 mg/ml ; 0.0000839 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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