Potassium (Z)-3-cyano-3-(thiophen-2-yl)acrylate

Introduction

CAS No. :	912368-67-3	MDL No. :	MFCD29924754
Formula :	C8H4KNO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BBQSCGRDQRRBAX-YHSAGPEESA-M
M.W :	217.29	Pubchem ID :	23676945
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.6
TPSA :	92.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.44
Log Po/w (XLOGP3) :	1.1
Log Po/w (WLOGP) :	0.4
Log Po/w (MLOGP) :	0.27
Log Po/w (SILICOS-IT) :	2.05
Consensus Log Po/w :	0.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.03
Solubility :	2.01 mg/ml ; 0.00927 mol/l
Class :	Soluble
Log S (Ali) :	-2.63
Solubility :	0.512 mg/ml ; 0.00235 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.22
Solubility :	13.2 mg/ml ; 0.061 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.5

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

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