2-(Benzo[d]thiazol-2-yl)acetonitrile

Introduction

CAS No. :	56278-50-3	MDL No. :	MFCD00051633
Formula :	C9H6N2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZMZSYUSDGRJZNT-UHFFFAOYSA-N
M.W :	174.22	Pubchem ID :	342465
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.14
TPSA :	64.92 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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	2.36
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	3.41
Consensus Log Po/w :	2.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.245 mg/ml ; 0.00141 mol/l
Class :	Soluble
Log S (Ali) :	-3.29
Solubility :	0.0892 mg/ml ; 0.000512 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.46
Solubility :	0.0608 mg/ml ; 0.000349 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine