102696-71-9 (E)-3-(Thiophen-3-yl)acrylic acid

Introduction

CAS No. :	102696-71-9	MDL No. :	MFCD00014535
Formula :	C7H6O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VYRYYUKILKRGDN-OWOJBTEDSA-N
M.W :	154.19	Pubchem ID :	735793
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.99
TPSA :	65.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	1.64
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	1.62

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.32 mg/ml ; 0.00857 mol/l
Class :	Soluble
Log S (Ali) :	-2.63
Solubility :	0.362 mg/ml ; 0.00235 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.11
Solubility :	11.9 mg/ml ; 0.0769 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine