101349-12-6|2-(5-Fluoro-1H-indol-3-yl)ethanol

Introduction

CAS No. :	101349-12-6	MDL No. :	MFCD09752697
Formula :	C10H10FNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MXTYSYXDDDVPBQ-UHFFFAOYSA-N
M.W :	179.19	Pubchem ID :	13616248
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 :	2.0
Molar Refractivity :	49.19
TPSA :	36.02 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) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	3.09
Consensus Log Po/w :	2.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.72
Solubility :	0.344 mg/ml ; 0.00192 mol/l
Class :	Soluble
Log S (Ali) :	-2.59
Solubility :	0.46 mg/ml ; 0.00257 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.79
Solubility :	0.0287 mg/ml ; 0.00016 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

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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