4,5-Difluoro-1H-indole

Introduction

CAS No. :	247564-63-2	MDL No. :	MFCD01863154
Formula :	C8H5F2N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JKIMQGBSJJPZOI-UHFFFAOYSA-N
M.W :	153.13	Pubchem ID :	24729516
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.21
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) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	2.25
Log Po/w (WLOGP) :	3.29
Log Po/w (MLOGP) :	2.42
Log Po/w (SILICOS-IT) :	3.36
Consensus Log Po/w :	2.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.236 mg/ml ; 0.00154 mol/l
Class :	Soluble
Log S (Ali) :	-2.22
Solubility :	0.928 mg/ml ; 0.00606 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.83
Solubility :	0.0229 mg/ml ; 0.00015 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

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

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