2-(Azetidin-3-ylidene)acetonitrile hydrochloride

Introduction

CAS No. :	1314910-43-4	MDL No. :	MFCD19227479
Formula :	C5H7ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XELKWDFNWRGTLX-UHFFFAOYSA-N
M.W :	130.58	Pubchem ID :	55300440
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.99
TPSA :	35.82 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) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.19
Log Po/w (WLOGP) :	0.46
Log Po/w (MLOGP) :	-0.04
Log Po/w (SILICOS-IT) :	0.9
Consensus Log Po/w :	0.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.53
Solubility :	38.5 mg/ml ; 0.295 mol/l
Class :	Very soluble
Log S (Ali) :	-0.11
Solubility :	102.0 mg/ml ; 0.783 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.79
Solubility :	21.3 mg/ml ; 0.163 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-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