Benzo[b]thiophene-3-carbonitrile

Introduction

CAS No. :	24434-84-2	MDL No. :	MFCD08276872
Formula :	C9H5NS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WBXHAYDGMCONLX-UHFFFAOYSA-N
M.W :	159.21	Pubchem ID :	11435093
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.54
TPSA :	52.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	2.81
Log Po/w (WLOGP) :	2.77
Log Po/w (MLOGP) :	1.81
Log Po/w (SILICOS-IT) :	3.63
Consensus Log Po/w :	2.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.0998 mg/ml ; 0.000627 mol/l
Class :	Soluble
Log S (Ali) :	-3.56
Solubility :	0.0439 mg/ml ; 0.000276 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.42
Solubility :	0.0611 mg/ml ; 0.000384 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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