3-(Azetidin-3-yl)pyridine dihydrochloride

Introduction

CAS No. :	1236791-61-9	MDL No. :	MFCD20527356
Formula :	C8H12Cl2N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PDMZUWJDEZQVHU-UHFFFAOYSA-N
M.W :	207.10	Pubchem ID :	67143312
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.35
TPSA :	24.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.85
Log Po/w (WLOGP) :	1.99
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	1.83
Consensus Log Po/w :	1.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.59
Solubility :	0.528 mg/ml ; 0.00255 mol/l
Class :	Soluble
Log S (Ali) :	-1.99
Solubility :	2.1 mg/ml ; 0.0101 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.64
Solubility :	0.471 mg/ml ; 0.00228 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.39

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

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