1956325-48-6 (3-Aminoazetidin-1-yl)(cyclopropyl)methanone hydrochloride

Introduction

CAS No. :	1956325-48-6	MDL No. :	MFCD26404456
Formula :	C7H13ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YKIBZBFGXFAOGW-UHFFFAOYSA-N
M.W :	176.64	Pubchem ID :	118990046
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.22
TPSA :	46.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.12
Log Po/w (WLOGP) :	-0.08
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	0.15
Consensus Log Po/w :	0.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.73
Solubility :	33.1 mg/ml ; 0.187 mol/l
Class :	Very soluble
Log S (Ali) :	-0.4
Solubility :	70.4 mg/ml ; 0.398 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.02
Solubility :	186.0 mg/ml ; 1.05 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.14

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

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