2-Ethynylthiophene

Introduction

CAS No. :	4298-52-6	MDL No. :	MFCD03425129
Formula :	C6H4S	Boiling Point :	-
Linear Structure Formula :	(C4H3S)C2H	InChI Key :	LWISLHRIEATKTM-UHFFFAOYSA-N
M.W :	108.16	Pubchem ID :	5246258
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) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	1.88
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) :	-2.22
Solubility :	0.646 mg/ml ; 0.00598 mol/l
Class :	Soluble
Log S (Ali) :	-2.1
Solubility :	0.869 mg/ml ; 0.00803 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 :	2.34

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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