2-(5-Bromothiophen-2-yl)acetonitrile

Introduction

CAS No. :	71637-37-1	MDL No. :	MFCD01859859
Formula :	C6H4BrNS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZFTILCZVZSZDLI-UHFFFAOYSA-N
M.W :	202.07	Pubchem ID :	818876
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
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 :	41.54
TPSA :	52.03 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) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	2.32
Log Po/w (WLOGP) :	2.58
Log Po/w (MLOGP) :	1.54
Log Po/w (SILICOS-IT) :	3.47
Consensus Log Po/w :	2.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.9
Solubility :	0.255 mg/ml ; 0.00126 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.18 mg/ml ; 0.000889 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.02
Solubility :	0.195 mg/ml ; 0.000966 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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