2-(Thiophen-3-yl)acetonitrile

Introduction

CAS No. :	13781-53-8	MDL No. :	MFCD00005471
Formula :	C6H5NS	Boiling Point :	No data available
Linear Structure Formula :	NCCH2(C4H3S)	InChI Key :	GWZCLMWEJWPFFA-UHFFFAOYSA-N
M.W :	123.18	Pubchem ID :	83730
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.84
TPSA :	52.03 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) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	1.26
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	2.8
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.79
Solubility :	1.98 mg/ml ; 0.0161 mol/l
Class :	Very soluble
Log S (Ali) :	-1.95
Solubility :	1.38 mg/ml ; 0.0112 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.11
Solubility :	0.952 mg/ml ; 0.00773 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
GHS Pictogram:

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