6-Chloro-5-fluoroindole

Introduction

CAS No. :	122509-72-2	MDL No. :	MFCD01074496
Formula :	C8H5ClFN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ANGRSSWNBDJESO-UHFFFAOYSA-N
M.W :	169.58	Pubchem ID :	2773648
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.27
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) :	-5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	2.78
Log Po/w (WLOGP) :	3.38
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	3.58
Consensus Log Po/w :	2.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.25
Solubility :	0.0957 mg/ml ; 0.000565 mol/l
Class :	Soluble
Log S (Ali) :	-2.77
Solubility :	0.29 mg/ml ; 0.00171 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.17
Solubility :	0.0114 mg/ml ; 0.0000673 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

Signal Word:	Danger	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H302-H315-H318-H335	Packing Group:
GHS Pictogram:

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