Cyclobutanecarbonitrile

Introduction

CAS No. :	4426-11-3	MDL No. :	MFCD00013735
Formula :	C5H7N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GFBLFDSCAKHHGX-UHFFFAOYSA-N
M.W :	81.12	Pubchem ID :	78148
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	23.78
TPSA :	23.79 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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	0.98
Log Po/w (WLOGP) :	1.31
Log Po/w (MLOGP) :	0.62
Log Po/w (SILICOS-IT) :	1.4
Consensus Log Po/w :	1.15

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.96
Solubility :	8.89 mg/ml ; 0.11 mol/l
Class :	Very soluble
Log S (Ali) :	-1.07
Solubility :	6.94 mg/ml ; 0.0856 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.73
Solubility :	15.2 mg/ml ; 0.187 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

Signal Word:	Danger	Class:	3,6.1
Precautionary Statements:	P261-P280-P305+P351+P338-P312	UN#:	1992
Hazard Statements:	H225-H302+H332-H311-H315-H319-H335	Packing Group:	Ⅲ
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