206768-21-0 5-Ethynylthiophene-2-carbaldehyde

Introduction

CAS No. :	206768-21-0	MDL No. :	MFCD16619667
Formula :	C7H4OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AOLOQUDYRSUFBE-UHFFFAOYSA-N
M.W :	136.17	Pubchem ID :	15394248
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.64
TPSA :	45.31 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) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	1.68
Log Po/w (WLOGP) :	1.62
Log Po/w (MLOGP) :	1.01
Log Po/w (SILICOS-IT) :	3.24
Consensus Log Po/w :	1.86

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.09
Solubility :	1.11 mg/ml ; 0.00817 mol/l
Class :	Soluble
Log S (Ali) :	-2.25
Solubility :	0.773 mg/ml ; 0.00567 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.67
Solubility :	2.93 mg/ml ; 0.0215 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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