2-(Thiophen-2-ylmethylene)malononitrile

Introduction

CAS No. :	28162-32-5	MDL No. :	MFCD00114006
Formula :	C8H4N2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VABTYALPMVDJSR-UHFFFAOYSA-N
M.W :	160.20	Pubchem ID :	34175
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.52
TPSA :	75.82 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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	1.71
Log Po/w (WLOGP) :	2.07
Log Po/w (MLOGP) :	0.33
Log Po/w (SILICOS-IT) :	2.62
Consensus Log Po/w :	1.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.18
Solubility :	1.06 mg/ml ; 0.00659 mol/l
Class :	Soluble
Log S (Ali) :	-2.92
Solubility :	0.194 mg/ml ; 0.00121 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.92
Solubility :	1.94 mg/ml ; 0.0121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

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

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