Azetidine-3-carbonitrile hydrochloride

Introduction

CAS No. :	345954-83-8	MDL No. :	MFCD09749828
Formula :	C4H7ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MJZQSPDYIKSJCN-UHFFFAOYSA-N
M.W :	118.56	Pubchem ID :	45072465
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.66
TPSA :	35.82 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 :	Yes
Log Kp (skin permeation) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.1
Log Po/w (WLOGP) :	0.15
Log Po/w (MLOGP) :	-0.31
Log Po/w (SILICOS-IT) :	0.57
Consensus Log Po/w :	0.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.64
Solubility :	27.3 mg/ml ; 0.23 mol/l
Class :	Very soluble
Log S (Ali) :	-0.41
Solubility :	46.4 mg/ml ; 0.392 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.5
Solubility :	37.3 mg/ml ; 0.315 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.29

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

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