3-(4-Fluorophenyl)-1H-indole

Introduction

CAS No. :	101125-32-0	MDL No. :	MFCD03840861
Formula :	C14H10FN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JFVIPMRWCFOHBG-UHFFFAOYSA-N
M.W :	211.23	Pubchem ID :	13448901
Synonyms :		Chemical Name :	3-(4-Fluorophenyl)-1H-indole

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.69
TPSA :	15.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	3.67
Log Po/w (WLOGP) :	4.39
Log Po/w (MLOGP) :	3.46
Log Po/w (SILICOS-IT) :	4.53
Consensus Log Po/w :	3.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.09
Solubility :	0.0172 mg/ml ; 0.0000814 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.69
Solubility :	0.043 mg/ml ; 0.000204 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.09
Solubility :	0.000173 mg/ml ; 0.00000082 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.88

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

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