6-Fluorobenzo[b]thiophene

Introduction

CAS No. :	205055-10-3	MDL No. :	MFCD18207210
Formula :	C8H5FS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IAWIFBMBSZRKGZ-UHFFFAOYSA-N
M.W :	152.19	Pubchem ID :	19088018
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.78
TPSA :	28.24 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) :	-5.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	3.04
Log Po/w (WLOGP) :	3.46
Log Po/w (MLOGP) :	3.07
Log Po/w (SILICOS-IT) :	4.11
Consensus Log Po/w :	3.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.36
Solubility :	0.0657 mg/ml ; 0.000432 mol/l
Class :	Soluble
Log S (Ali) :	-3.3
Solubility :	0.0765 mg/ml ; 0.000503 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.6
Solubility :	0.0379 mg/ml ; 0.000249 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

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

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