1420800-16-3 Oxetane-3-carbonitrile

Introduction

CAS No. :	1420800-16-3	MDL No. :	MFCD21848216
Formula :	C4H5NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PXDVPPINZKNVNF-UHFFFAOYSA-N
M.W :	83.09	Pubchem ID :	71695437
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	20.06
TPSA :	33.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.94
Log Po/w (XLOGP3) :	-0.42
Log Po/w (WLOGP) :	0.16
Log Po/w (MLOGP) :	-0.72
Log Po/w (SILICOS-IT) :	0.89
Consensus Log Po/w :	0.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.09
Solubility :	67.5 mg/ml ; 0.812 mol/l
Class :	Very soluble
Log S (Ali) :	0.19
Solubility :	129.0 mg/ml ; 1.55 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.19
Solubility :	53.3 mg/ml ; 0.641 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.41

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#:	3276
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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