3-Oxocyclobutanecarbonitrile

Introduction

CAS No. :	20249-16-5	MDL No. :	MFCD01087798
Formula :	C5H5NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MSAGLWTVMUDVDT-UHFFFAOYSA-N
M.W :	95.10	Pubchem ID :	13082390
Synonyms :		Chemical Name :	3-Oxocyclobutanecarbonitrile

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	23.98
TPSA :	40.86 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) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.66
Log Po/w (XLOGP3) :	-0.6
Log Po/w (WLOGP) :	0.49
Log Po/w (MLOGP) :	-0.42
Log Po/w (SILICOS-IT) :	1.06
Consensus Log Po/w :	0.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.05
Solubility :	84.4 mg/ml ; 0.888 mol/l
Class :	Very soluble
Log S (Ali) :	0.21
Solubility :	155.0 mg/ml ; 1.63 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.65
Solubility :	21.5 mg/ml ; 0.226 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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