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

Introduction

CAS No. :	1260383-51-4	MDL No. :	MFCD18380834
Formula :	C9H8FN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PHGHGDMLJZDQIR-UHFFFAOYSA-N
M.W :	149.16	Pubchem ID :	22490033
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.22
TPSA :	15.79 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) :	-5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	2.68
Log Po/w (WLOGP) :	3.04
Log Po/w (MLOGP) :	2.31
Log Po/w (SILICOS-IT) :	3.41
Consensus Log Po/w :	2.66

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.06
Solubility :	0.13 mg/ml ; 0.000874 mol/l
Class :	Soluble
Log S (Ali) :	-2.66
Solubility :	0.323 mg/ml ; 0.00217 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.93
Solubility :	0.0175 mg/ml ; 0.000117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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