2-(4-Fluorophenyl)thiophene

Introduction

CAS No. :	58861-48-6	MDL No. :	MFCD06802535
Formula :	C10H7FS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PURJRGMZIKXDMW-UHFFFAOYSA-N
M.W :	178.23	Pubchem ID :	21894783
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.71
TPSA :	28.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	3.84
Log Po/w (WLOGP) :	3.97
Log Po/w (MLOGP) :	3.37
Log Po/w (SILICOS-IT) :	4.64
Consensus Log Po/w :	3.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.98
Solubility :	0.0188 mg/ml ; 0.000106 mol/l
Class :	Soluble
Log S (Ali) :	-4.13
Solubility :	0.0132 mg/ml ; 0.0000743 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.46
Solubility :	0.00618 mg/ml ; 0.0000347 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.01

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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