3-Ethynylthiophene

Introduction

CAS No. :	67237-53-0	MDL No. :	MFCD04039973
Formula :	C6H4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MJHLPKWONJUCFK-UHFFFAOYSA-N
M.W :	108.16	Pubchem ID :	3548422
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.25
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) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	1.85
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	1.82
Log Po/w (SILICOS-IT) :	3.16
Consensus Log Po/w :	2.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	0.675 mg/ml ; 0.00624 mol/l
Class :	Soluble
Log S (Ali) :	-2.06
Solubility :	0.933 mg/ml ; 0.00863 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.68
Solubility :	2.24 mg/ml ; 0.0207 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P261-P264-P271-P280-P303+P361+P353-P304+P340+P312-P305+P351+P338+P310-P312-P332+P313-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	1993
Hazard Statements:	H226-H303-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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