18853-32-2 Thiophene-3,4-dicarbonitrile

Introduction

CAS No. :	18853-32-2	MDL No. :	MFCD01233047
Formula :	C6H2N2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JSLBLMYJYPZTEB-UHFFFAOYSA-N
M.W :	134.16	Pubchem ID :	140435
Synonyms :		Chemical Name :	Thiophene-3,4-dicarbonitrile

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.75
TPSA :	75.82 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) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	1.04
Log Po/w (WLOGP) :	1.49
Log Po/w (MLOGP) :	-0.27
Log Po/w (SILICOS-IT) :	2.44
Consensus Log Po/w :	1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	2.45 mg/ml ; 0.0183 mol/l
Class :	Very soluble
Log S (Ali) :	-2.22
Solubility :	0.804 mg/ml ; 0.00599 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.81
Solubility :	2.1 mg/ml ; 0.0156 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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